1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethan-1-one

• ChemBase编号: 671273
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2[C@H]3CC[C@@H]2CNC3)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1[C@@H]2CNC[C@H]1CC2)C
• InChI: InChI=1S/C24H35N5O/c1-17(2)16-28-21(27-20-6-5-11-26-23(20)28)12-24(9-3-4-10-24)13-22(30)29-18-7-8-19(29)15-25-14-18/h5-6,11,17-19,25H,3-4,7-10,12-16H2,1-2H3/t18-,19+
• InChIKey: MMLUZZPXCFKKRR-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethanone
• 别名: 2-[(1-{2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-2-oxoethyl}cyclopentyl)methyl]-3-isobutyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50283307
• LogD (pH = 7.4): 2.2345166
• Log P: 2.9120593
• 摩尔折射率: 117.016 cm^3
• 极化性: 46.71002 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.78
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6