5-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 702901
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C1CN(C(=O)C1)CC)C2
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCc2c(C1)cc(s2)C(=O)NC
• InChI: InChI=1S/C16H21N3O3S/c1-3-18-9-11(7-14(18)20)16(22)19-5-4-12-10(8-19)6-13(23-12)15(21)17-2/h6,11H,3-5,7-9H2,1-2H3,(H,17,21)
• InChIKey: XGVQNDHRUBQGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1-ethyl-5-oxo-3-pyrrolidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09606511
• LogD (pH = 7.4): -0.09606517
• Log P: -0.09606501
• 摩尔折射率: 88.2864 cm^3
• 极化性: 33.134193 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.83
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3