N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-(2-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 760166
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC(c1ccccc1)C)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NCC(c1ccccc1)C
• InChI: InChI=1S/C26H33N3O3/c1-18(19-9-5-4-6-10-19)15-27-25(31)22-16-29(21-13-14-21)17-23(24(22)30)26(32)28-20-11-7-2-3-8-12-20/h4-6,9-10,16-18,20-21H,2-3,7-8,11-15H2,1H3,(H,27,31)(H,28,32)
• InChIKey: GWZPEOUDTZBZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-(2-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-(2-phenylpropyl)pyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-4-oxo-N'-(2-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.958516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7522628
• LogD (pH = 7.4): 3.7522635
• Log P: 3.7522635
• 摩尔折射率: 125.1631 cm^3
• 极化性: 48.115257 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -7.66
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7