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

• ChemBase编号: 637488
• 分子式: C27H37N3O3S
• 平均质量: 483.66598
• 单一同位素质量: 483.25556306
• SMILES: n1(c(c(c(=O)cc1C)C(=O)NCC1(N2CCOCC2)CCCCCC1)C1CC1)Cc1sccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1C1CC1)Cc1cccs1)C)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C27H37N3O3S/c1-20-17-23(31)24(25(21-8-9-21)30(20)18-22-7-6-16-34-22)26(32)28-19-27(10-4-2-3-5-11-27)29-12-14-33-15-13-29/h6-7,16-17,21H,2-5,8-15,18-19H2,1H3,(H,28,32)
• InChIKey: JTRPQXVICPTJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-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-cyclopropyl-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-cyclopropyl-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: 15.309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6275184
• LogD (pH = 7.4): 3.9605987
• Log P: 4.093797
• 摩尔折射率: 138.6368 cm^3
• 极化性: 52.57764 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: 3.28
• LOG S: -5.59
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7