5-oxo-1-(pyridin-4-ylmethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-3-carboxamide

• ChemBase编号: 372540
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CC(C(=O)N[C@@H]2CC[C@H](CC2)O)C1)Cc1ccncc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C17H23N3O3/c21-15-3-1-14(2-4-15)19-17(23)13-9-16(22)20(11-13)10-12-5-7-18-8-6-12/h5-8,13-15,21H,1-4,9-11H2,(H,19,23)/t13?,14-,15-
• InChIKey: IIXJADMPXKNUCK-NJIVVBIYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-4-ylmethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-4-ylmethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.96339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.750799
• LogD (pH = 7.4): -0.64281476
• Log P: -0.6411951
• 摩尔折射率: 85.0988 cm^3
• 极化性: 33.13142 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -0.45
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4