(1S,4R)-1-[({4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}sulfonyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 667897
• 分子式: C27H38N4O3S
• 平均质量: 498.68062
• 单一同位素质量: 498.2664621
• SMILES: S(=O)(=O)(C[C@@]12C([C@@H](CC1=O)CC2)(C)C)N1CCC(n2c(nc3c2nccc3)CC2CCCC2)CC1
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2)(C)C
• InChI: InChI=1S/C27H38N4O3S/c1-26(2)20-9-12-27(26,23(32)17-20)18-35(33,34)30-14-10-21(11-15-30)31-24(16-19-6-3-4-7-19)29-22-8-5-13-28-25(22)31/h5,8,13,19-21H,3-4,6-7,9-12,14-18H2,1-2H3/t20-,27-/m1/s1
• InChIKey: VGOQNJLGZRHNBX-NFQMXDRXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-1-[({4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}sulfonyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: (1S,4R)-1-({4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-ylsulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• 别名: (1S,4R)-1-[({4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}sulfonyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

理论计算性质

JChem

• Acid pKa: 19.963202
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3043497
• LogD (pH = 7.4): 3.3052776
• Log P: 3.3052895
• 摩尔折射率: 134.7304 cm^3
• 极化性: 54.15652 Å^3
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.94
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 5