N-[2-(azepan-1-yl)ethyl]-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 836671
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(C(=O)N(CCN2CCCCCC2)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C20H30N4O2/c1-22(12-13-23-10-4-2-3-5-11-23)20(26)18-14-19(25)24(16-18)15-17-6-8-21-9-7-17/h6-9,18H,2-5,10-16H2,1H3
• InChIKey: FNDKHFMUDHCPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(1-azepanyl)ethyl]-N-methyl-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7938292
• LogD (pH = 7.4): -1.0639315
• Log P: 0.48350826
• 摩尔折射率: 102.0739 cm^3
• 极化性: 39.536438 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 0.67
• LOG S: -1.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6