N5-cycloheptyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 447609
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(n1cc(C(=O)NC2CCCCCC2)c(=O)c(c1)C(=O)N(CC(C)C)C)C
• InChI: InChI=1S/C22H35N3O3/c1-15(2)12-24(5)22(28)19-14-25(16(3)4)13-18(20(19)26)21(27)23-17-10-8-6-7-9-11-17/h13-17H,6-12H2,1-5H3,(H,23,27)
• InChIKey: BLSRLTMNHBVZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cycloheptyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cycloheptyl-1-isopropyl-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-cycloheptyl-N-isobutyl-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.488019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1499531
• LogD (pH = 7.4): 3.149954
• Log P: 3.149954
• 摩尔折射率: 111.921 cm^3
• 极化性: 42.9372 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.48
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4