N3-cycloheptyl-1-cyclopropyl-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 401397
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)C
• InChI: InChI=1S/C26H33N3O4/c1-17(18-8-7-11-21(14-18)33-2)27-25(31)22-15-29(20-12-13-20)16-23(24(22)30)26(32)28-19-9-5-3-4-6-10-19/h7-8,11,14-17,19-20H,3-6,9-10,12-13H2,1-2H3,(H,27,31)(H,28,32)/t17-/m1/s1
• InChIKey: HCTWJIBWTUPNBU-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-cyclopropyl-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-cyclopropyl-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-N'-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.886173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3575327
• LogD (pH = 7.4): 3.3575332
• Log P: 3.3575332
• 摩尔折射率: 126.8185 cm^3
• 极化性: 48.795845 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.47
• LOG S: -6.92
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6