5-oxo-N-[(1-phenylcyclohexyl)methyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 740917
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)CC(C(=O)NCC2(c3ccccc3)CCCCC2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-22-14-20(17-27(22)16-19-8-7-13-25-15-19)23(29)26-18-24(11-5-2-6-12-24)21-9-3-1-4-10-21/h1,3-4,7-10,13,15,20H,2,5-6,11-12,14,16-18H2,(H,26,29)
• InChIKey: CNYXKOVENDGKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[(1-phenylcyclohexyl)methyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[(1-phenylcyclohexyl)methyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[(1-phenylcyclohexyl)methyl]-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.580995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5000665
• LogD (pH = 7.4): 2.5713313
• Log P: 2.572341
• 摩尔折射率: 112.6532 cm^3
• 极化性: 43.91949 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.92
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6