N-benzyl-2-(cyclopentylmethyl)-N,6-dimethyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 758402
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C1CCCN1CCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C28H37N3O3/c1-21-18-25(32)27(28(34)29(2)20-23-12-4-3-5-13-23)24(19-22-10-6-7-11-22)31(21)17-9-16-30-15-8-14-26(30)33/h3-5,12-13,18,22H,6-11,14-17,19-20H2,1-2H3
• InChIKey: KDIJYKRLASFXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(cyclopentylmethyl)-N,6-dimethyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-2-(cyclopentylmethyl)-N,6-dimethyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
• 别名: N-benzyl-2-(cyclopentylmethyl)-N,6-dimethyl-4-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2250934
• LogD (pH = 7.4): 3.2250938
• Log P: 3.2250938
• 摩尔折射率: 137.9762 cm^3
• 极化性: 51.796757 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.67
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 9