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

• ChemBase编号: 493312
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)C)C1CCCC1)CC1CC1
• InChI: InChI=1S/C22H33N3O3/c1-4-11-24(12-16-9-10-16)22(28)19-14-25(17-7-5-6-8-17)13-18(20(19)26)21(27)23-15(2)3/h13-17H,4-12H2,1-3H3,(H,23,27)
• InChIKey: MLRYXNYBSQQVFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6764197
• LogD (pH = 7.4): 2.6764212
• Log P: 2.6764212
• 摩尔折射率: 110.1894 cm^3
• 极化性: 42.212376 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.07
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5