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

• ChemBase编号: 505662
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCSc1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCCSc1ccccc1
• InChI: InChI=1S/C19H26N2O2S/c22-18-13-15(14-21(18)16-7-4-5-8-16)19(23)20-11-6-12-24-17-9-2-1-3-10-17/h1-3,9-10,15-16H,4-8,11-14H2,(H,20,23)
• InChIKey: YXLSHTGNWBKVTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.746145
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1802738
• LogD (pH = 7.4): 2.1802738
• Log P: 2.1802738
• 摩尔折射率: 98.1351 cm^3
• 极化性: 38.271084 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: 2.49
• LOG S: -3.85
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7