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

• ChemBase编号: 671312
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CC(C(=O)NC(CN2CCCCCC2)(C)C)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NC(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,16-24-11-5-3-4-6-12-24)23-20(27)18-13-19(26)25(15-18)14-17-7-9-22-10-8-17/h7-10,18H,3-6,11-16H2,1-2H3,(H,23,27)
• InChIKey: DOEIIUGDNUJVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2-azepan-1-yl-1,1-dimethylethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.430911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5028994
• LogD (pH = 7.4): -1.0181376
• Log P: 0.9569839
• 摩尔折射率: 106.2342 cm^3
• 极化性: 41.37699 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.82
• LOG S: -1.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6