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

• ChemBase编号: 645947
• 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)NCc1sccc1)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)NCc1cccs1)C1CCCC1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-14(2)23-21(27)18-13-24(15-7-4-5-8-15)12-17(19(18)25)20(26)22-11-16-9-6-10-28-16/h6,9-10,12-15H,3-5,7-8,11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: HDSUYDVDKYQPOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.952714
• LogD (pH = 7.4): 2.9527142
• Log P: 2.9527144
• 摩尔折射率: 110.1046 cm^3
• 极化性: 41.99692 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: -6.78
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6