2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 747045
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCN1CCCC1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C20H28N4O3/c25-16-6-4-15(5-7-16)24-18-8-3-14(13-17(18)22-20(24)27)19(26)21-9-12-23-10-1-2-11-23/h3,8,13,15-16,25H,1-2,4-7,9-12H2,(H,21,26)(H,22,27)/t15-,16-
• InChIKey: XTCFCTKDAGGWAF-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.730369
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6291832
• LogD (pH = 7.4): 0.14170665
• Log P: 1.1017191
• 摩尔折射率: 105.3296 cm^3
• 极化性: 39.39909 Å^3
• 极化表面积: 84.91 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: 4
• 质子供体: 3
• Log P: 0.51
• LOG S: -3.23
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 5