1-cyclohexyl-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 373803
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H37N3O4/c33-26-24(27(34)30-21-29(13-17-36-18-14-29)22-9-3-1-4-10-22)19-32(23-11-5-2-6-12-23)20-25(26)28(35)31-15-7-8-16-31/h1,3-4,9-10,19-20,23H,2,5-8,11-18,21H2,(H,30,34)
• InChIKey: XHBKOMRTHXQSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclohexyl-4-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.373744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0270877
• LogD (pH = 7.4): 3.0270884
• Log P: 3.0270884
• 摩尔折射率: 139.736 cm^3
• 极化性: 53.60743 Å^3
• 极化表面积: 78.95 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: 1.5
• LOG S: -6.53
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6