2-(2,2-dimethylpropanamido)-5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 647946
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(c(C(=O)NCC2CN(CC2)C)cc(s1)C)NC(=O)C(C)(C)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cc(sc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C17H27N3O2S/c1-11-8-13(15(23-11)19-16(22)17(2,3)4)14(21)18-9-12-6-7-20(5)10-12/h8,12H,6-7,9-10H2,1-5H3,(H,18,21)(H,19,22)
• InChIKey: IGVGJEPXFVAWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.383193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22093467
• LogD (pH = 7.4): 1.8233006
• Log P: 3.2256756
• 摩尔折射率: 95.4898 cm^3
• 极化性: 35.863197 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.28
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5