1-cyclopentyl-5-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 685002
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1ncccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCSc1ccccn1
• InChI: InChI=1S/C17H23N3O2S/c21-16-11-13(12-20(16)14-5-1-2-6-14)17(22)19-9-10-23-15-7-3-4-8-18-15/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,19,22)
• InChIKey: IGZWUXNNJALTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-[2-(2-pyridinylthio)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.354005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3376205
• LogD (pH = 7.4): 1.3411466
• Log P: 1.3411918
• 摩尔折射率: 91.5803 cm^3
• 极化性: 35.557438 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.63
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6