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

• ChemBase编号: 770001
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C22H35N3O3/c1-15(2)12-25-13-18(21(27)23-16(3)4)20(26)19(14-25)22(28)24-17-10-8-6-5-7-9-11-17/h13-17H,5-12H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: KCWGXJZKFBCODA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.370846
• LogD (pH = 7.4): 3.3708467
• Log P: 3.3708467
• 摩尔折射率: 111.6253 cm^3
• 极化性: 42.9372 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.77
• LOG S: -5.93
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4