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

• ChemBase编号: 442378
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCCN1C(=O)CCC1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H28N4O4/c26-16-7-5-15(6-8-16)25-18-9-4-14(13-17(18)23-21(25)29)20(28)22-10-2-12-24-11-1-3-19(24)27/h4,9,13,15-16,26H,1-3,5-8,10-12H2,(H,22,28)(H,23,29)/t15-,16-
• InChIKey: IFSKSQBPNHEFLY-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730651
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20977837
• LogD (pH = 7.4): 0.20977674
• Log P: 0.20977868
• 摩尔折射率: 109.8205 cm^3
• 极化性: 40.962116 Å^3
• 极化表面积: 101.98 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: 3
• Log P: 0.11
• LOG S: -2.99
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6