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

• ChemBase编号: 641188
• 分子式: C26H40N4O4
• 平均质量: 472.6202
• 单一同位素质量: 472.30495578
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C1CCCN1CCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C26H40N4O4/c1-20-18-23(31)25(26(33)27-9-13-28-14-16-34-17-15-28)22(19-21-6-2-3-7-21)30(20)12-5-11-29-10-4-8-24(29)32/h18,21H,2-17,19H2,1H3,(H,27,33)
• InChIKey: KEUJIYFQDCXWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-6-methyl-N-[2-(4-morpholinyl)ethyl]-4-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.284429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77209014
• LogD (pH = 7.4): 1.0715545
• Log P: 1.0770887
• 摩尔折射率: 135.5605 cm^3
• 极化性: 51.077824 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.55
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 10