1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 505322
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N1CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H33N3O4/c1-33-16-15-28-17-21(23(30)22(18-28)25(32)29-13-7-8-14-29)24(31)27-19-26(11-5-6-12-26)20-9-3-2-4-10-20/h2-4,9-10,17-18H,5-8,11-16,19H2,1H3,(H,27,31)
• InChIKey: HKYKBNSOHQPOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.352923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4287696
• LogD (pH = 7.4): 2.42877
• Log P: 2.42877
• 摩尔折射率: 127.6158 cm^3
• 极化性: 48.814137 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -5.3
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7