5-oxo-1-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 856115
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c2c(sc1)CCCC2)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H24N2O2S/c1-11(2)19-9-12(7-16(19)20)17(21)18-8-13-10-22-15-6-4-3-5-14(13)15/h10-12H,3-9H2,1-2H3,(H,18,21)
• InChIKey: OJVLSSGYNIIXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-isopropyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.639265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3024437
• LogD (pH = 7.4): 2.302444
• Log P: 2.302444
• 摩尔折射率: 88.2655 cm^3
• 极化性: 33.731487 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4