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

• ChemBase编号: 483293
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(=O)cc(n(c1CC1CCCC1)CCCN1CCCC1=O)C)CC=C
• InChI: InChI=1S/C26H37N3O3/c1-4-13-28(14-5-2)26(32)25-22(19-21-10-6-7-11-21)29(20(3)18-23(25)30)17-9-16-27-15-8-12-24(27)31/h4-5,18,21H,1-2,6-17,19H2,3H3
• InChIKey: BPGVYPDWFFLGGY-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,N-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N,N-bis(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N,N-diallyl-2-(cyclopentylmethyl)-6-methyl-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): 2.9631183
• LogD (pH = 7.4): 2.9631205
• Log P: 2.9631205
• 摩尔折射率: 131.689 cm^3
• 极化性: 49.088303 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.17
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 11