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

• ChemBase编号: 738675
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C)CC1CC1
• InChI: InChI=1S/C21H33N3O3/c1-6-9-24(11-16-7-8-16)21(27)18-13-23(10-14(2)3)12-17(19(18)25)20(26)22-15(4)5/h12-16H,6-11H2,1-5H3,(H,22,26)
• InChIKey: RNIOUDNXIMDLBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.566021
• LogD (pH = 7.4): 2.5660224
• Log P: 2.5660224
• 摩尔折射率: 107.5204 cm^3
• 极化性: 41.097874 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.43
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5