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

• ChemBase编号: 382149
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: C1(C(=O)NCc2c3c(sc2)CCCC3)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H22N2O2S/c1-2-18-9-11(7-15(18)19)16(20)17-8-12-10-21-14-6-4-3-5-13(12)14/h10-11H,2-9H2,1H3,(H,17,20)
• InChIKey: MXDFUFQNWYVERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.594793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8858688
• LogD (pH = 7.4): 1.8858688
• Log P: 1.8858688
• 摩尔折射率: 83.8467 cm^3
• 极化性: 31.89634 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: 1.86
• LOG S: -3.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4