Name: (8R)-8-(3,5-Difluorophenyl)-10-oxo-N-[(2R)-1,1',2',3-tetrahydro-2'-oxospiro[2H-indene-2,3'-[3H]pyrrolo[2,3-b]pyridin]-5-yl]-6,9-diazaspiro[4.5]decane-9-acetamide
SKU: 957118-49-9

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Basic Information

Molecular Structure:
CAS No.:	957118-49-9
Name:	(8R)-8-(3,5-Difluorophenyl)-10-oxo-N-[(2R)-1,1',2',3-tetrahydro-2'-oxospiro[2H-indene-2,3'-[3H]pyrrolo[2,3-b]pyridin]-5-yl]-6,9-diazaspiro[4.5]decane-9-acetamide
Article Data:	2

Formula:	C₃₁H₂₉F₂N₅O₃
Molecular Weight:	557.6
Synonyms:	(8R)-8-(3,5-Difluorophenyl)-10-oxo-N-[(2R)-1,1',2',3-tetrahydro-2'-oxospiro[2H-indene-2,3'-[3H]pyrrolo[2,3-b]pyridin]-5-yl]-6,9-diazaspiro[4.5]decane-9-acetamide;
Density:	1.45 g/cm³
Boiling Point:	812.099 °C at 760 mmHg
Flash Point:	444.942 °C
PSA:	106.92000
LogP:	4.19770

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Specification

The MK-3207, with its CAS registry number 957118-49-9, has the systematic name of 2-[(8R)-8-(3,5-difluorophenyl)-6-oxo-7,10-diazaspiro[4.5]decan-7-yl]-N-[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-indane]-5'-yl]acetamide. And it has the molecular formula of C₃₁H₂₉F₂N₅O₃.

The characteristics of MK-3207 are as follows: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 7.4): 0.045; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 21.385; (8)#H bond acceptors: 8; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 103.43 Å²; (12)Index of Refraction: 1.689; (13)Molar Refractivity: 146.023 cm³; (14)Molar Volume: 382.563 cm³; (15)Polarizability: 57.888×10^-24 cm³; (16)Surface Tension: 72.514 dyne/cm; (17)Density: 1.458 g/cm³; (18)Flash Point: 444.942 °C ; (19)Enthalpy of Vaporization: 118.05 kJ/mol; (20)Boiling Point: 812.099 °C at 760 mmHg.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:c1cc2c(nc1)NC(=O)[C@@]23Cc4ccc(cc4C3)NC(=O)CN5[C@@H](CNC6(C5=O)CCCC6)c7cc(cc(c7)F)F
(2)InChI:InChI=1/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
(3)InChIKey:AZAANWYREOQRFB-SETSBSEEBI
(4)Std. InChI:InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
(5)Std. InChIKey:AZAANWYREOQRFB-SETSBSEESA-N