1-cyclopropyl-5-oxo-N-[3-(phenylsulfanyl)propyl]pyrrolidine-3-carboxamide

• ChemBase编号: 317693
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCSc1ccccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCCSc1ccccc1
• InChI: InChI=1S/C17H22N2O2S/c20-16-11-13(12-19(16)14-7-8-14)17(21)18-9-4-10-22-15-5-2-1-3-6-15/h1-3,5-6,13-14H,4,7-12H2,(H,18,21)
• InChIKey: GUZNDBVBLBFOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-[3-(phenylsulfanyl)propyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-5-oxo-N-[3-(phenylsulfanyl)propyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-5-oxo-N-[3-(phenylthio)propyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.6555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2911364
• LogD (pH = 7.4): 1.2911365
• Log P: 1.2911365
• 摩尔折射率: 88.9331 cm^3
• 极化性: 34.58966 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.68
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7