2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 488088
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C1CCCN1CCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C27H36N4O3/c1-20-18-24(32)26(27(34)29-14-12-22-10-4-5-13-28-22)23(19-21-8-2-3-9-21)31(20)17-7-16-30-15-6-11-25(30)33/h4-5,10,13,18,21H,2-3,6-9,11-12,14-17,19H2,1H3,(H,29,34)
• InChIKey: IIURHAVOVQFSAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.144454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0582328
• LogD (pH = 7.4): 2.1016452
• Log P: 2.10223
• 摩尔折射率: 135.0998 cm^3
• 极化性: 50.902477 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.53
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 10