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

• ChemBase编号: 663183
• 分子式: C26H35N3O3S
• 平均质量: 469.6394
• 单一同位素质量: 469.239913
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C1CCCN1CCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C26H35N3O3S/c1-19-15-23(30)25(26(32)27(2)17-21-10-14-33-18-21)22(16-20-7-3-4-8-20)29(19)13-6-12-28-11-5-9-24(28)31/h10,14-15,18,20H,3-9,11-13,16-17H2,1-2H3
• InChIKey: IBCCXCODFANXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N,6-dimethyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N,6-dimethyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N,6-dimethyl-4-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-(3-thienylmethyl)-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): 3.0055354
• LogD (pH = 7.4): 3.0055358
• Log P: 3.0055358
• 摩尔折射率: 135.082 cm^3
• 极化性: 50.45797 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: 2.13
• LOG S: -3.58
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 9