N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(thiophen-3-yl)propanamide

• ChemBase编号: 795337
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cscc1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1CCCCCC1)CCc1cscc1
• InChI: InChI=1S/C18H26N2O2S/c21-17(8-7-14-9-10-23-13-14)19-15-11-18(22)20(12-15)16-5-3-1-2-4-6-16/h9-10,13,15-16H,1-8,11-12H2,(H,19,21)
• InChIKey: LTIARZCFSYKFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(thiophen-3-yl)propanamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-(3-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.645503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7402248
• LogD (pH = 7.4): 2.740225
• Log P: 2.740225
• 摩尔折射率: 91.5073 cm^3
• 极化性: 35.73038 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5