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

• ChemBase编号: 579317
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c(sc(c3)C(=O)N)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C17H23N3O3S/c1-17(2,3)20-9-11(7-14(20)21)16(23)19-5-4-12-10(8-19)6-13(24-12)15(18)22/h6,11H,4-5,7-9H2,1-3H3,(H2,18,22)
• InChIKey: NTRQCEFHKZFRMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.432345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37741047
• LogD (pH = 7.4): 0.37741098
• Log P: 0.37741062
• 摩尔折射率: 92.4467 cm^3
• 极化性: 34.962833 Å^3
• 极化表面积: 83.71 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: 0.37
• LOG S: -2.06
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3