N-(1-benzothiophen-5-ylmethyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 336634
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc2c(scc2)cc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H18N2O2S/c20-16-8-13(10-19(16)14-2-3-14)17(21)18-9-11-1-4-15-12(7-11)5-6-22-15/h1,4-7,13-14H,2-3,8-10H2,(H,18,21)
• InChIKey: DQNMPAUDCYHWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.493806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5055146
• LogD (pH = 7.4): 1.5055146
• Log P: 1.5055146
• 摩尔折射率: 85.1233 cm^3
• 极化性: 34.017647 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: 2.49
• LOG S: -3.62
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4