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

• ChemBase编号: 742120
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCCCN1C(=O)CCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C28H32N4O3/c1-20-9-3-4-10-22(20)18-24-27(28(35)30-14-8-16-31-15-7-12-26(31)34)25(33)17-21(2)32(24)19-23-11-5-6-13-29-23/h3-6,9-11,13,17H,7-8,12,14-16,18-19H2,1-2H3,(H,30,35)
• InChIKey: JRJHSHQWZKDWAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3380744
• LogD (pH = 7.4): 2.35522
• Log P: 2.3554435
• 摩尔折射率: 138.9872 cm^3
• 极化性: 51.9351 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: 1.26
• LOG S: -5.58
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 9