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

• ChemBase编号: 729351
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C1CCCN1CCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H34N4O3/c1-19-15-23(31)25(26(33)28-18-21-9-4-11-27-17-21)22(16-20-7-2-3-8-20)30(19)14-6-13-29-12-5-10-24(29)32/h4,9,11,15,17,20H,2-3,5-8,10,12-14,16,18H2,1H3,(H,28,33)
• InChIKey: HRKRKIMHWYEAHF-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-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.93589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7112168
• LogD (pH = 7.4): 1.7827318
• Log P: 1.7837454
• 摩尔折射率: 130.9226 cm^3
• 极化性: 49.06014 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.53
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 9