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

• ChemBase编号: 504120
• 分子式: C27H36ClN3O4
• 平均质量: 502.04544
• 单一同位素质量: 501.23943433
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: COCc1c(C(=O)NCC2(CCCC2)N2CCOCC2)c(=O)cc(n1CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C27H36ClN3O4/c1-20-16-24(32)25(23(18-34-2)31(20)11-8-21-6-5-7-22(28)17-21)26(33)29-19-27(9-3-4-10-27)30-12-14-35-15-13-30/h5-7,16-17H,3-4,8-15,18-19H2,1-2H3,(H,29,33)
• InChIKey: ZMXBGQAHFYSAOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.750529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2931418
• LogD (pH = 7.4): 3.3024478
• Log P: 3.3569317
• 摩尔折射率: 141.2062 cm^3
• 极化性: 53.461296 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.27
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8