2-(cyclopentylmethyl)-1,6-dimethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 865387
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)C)C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H37N3O3/c1-18-15-21(28)22(20(26(18)2)16-19-7-3-4-8-19)23(29)25-17-24(9-5-6-10-24)27-11-13-30-14-12-27/h15,19H,3-14,16-17H2,1-2H3,(H,25,29)
• InChIKey: QHTMHJIUNYXQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1,6-dimethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-1,6-dimethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-oxopyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-1,6-dimethyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.493257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7592677
• LogD (pH = 7.4): 2.7685742
• Log P: 2.823058
• 摩尔折射率: 121.8123 cm^3
• 极化性: 46.170895 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.59
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6