N3-(butan-2-yl)-1-cyclopentyl-4-oxo-N5-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 560563
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cscc1)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)NCc1cscc1)C1CCCC1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-14(2)23-21(27)18-12-24(16-6-4-5-7-16)11-17(19(18)25)20(26)22-10-15-8-9-28-13-15/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: RJDGRHGMWXDVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(butan-2-yl)-1-cyclopentyl-4-oxo-N5-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-N3-(sec-butyl)-N5-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-(sec-butyl)-1-cyclopentyl-4-oxo-N'-(3-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.821586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8202746
• LogD (pH = 7.4): 2.820275
• Log P: 2.820275
• 摩尔折射率: 110.3205 cm^3
• 极化性: 41.994316 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -6.71
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6