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

• ChemBase编号: 378072
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)C1)C(C)(C)C
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C18H25N3O3S/c1-18(2,3)21-10-12(8-15(21)22)17(24)20-6-5-13-11(9-20)7-14(25-13)16(23)19-4/h7,12H,5-6,8-10H2,1-4H3,(H,19,23)
• InChIKey: BLZJGZMXLMYLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1-tert-butyl-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): 0.60108656
• LogD (pH = 7.4): 0.6010865
• Log P: 0.6010867
• 摩尔折射率: 97.3434 cm^3
• 极化性: 36.792957 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: 0.55
• LOG S: -2.32
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3