2-ethyl-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 674337
• 分子式: C26H37N3O3S
• 平均质量: 471.65528
• 单一同位素质量: 471.25556306
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: CCc1c(C(=O)NCC2(CCCCCC2)N2CCOCC2)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C26H37N3O3S/c1-3-22-24(23(30)17-20(2)29(22)18-21-9-8-16-33-21)25(31)27-19-26(10-6-4-5-7-11-26)28-12-14-32-15-13-28/h8-9,16-17H,3-7,10-15,18-19H2,1-2H3,(H,27,31)
• InChIKey: YDLPSPPAKBZUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-4-oxo-1-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3491535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7262716
• LogD (pH = 7.4): 4.059352
• Log P: 4.19255
• 摩尔折射率: 135.9674 cm^3
• 极化性: 51.463417 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.66
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6