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

• ChemBase编号: 758906
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1ncccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCSc1ccccn1
• InChI: InChI=1S/C15H19N3O2S/c19-14-9-11(10-18(14)12-4-5-12)15(20)17-7-8-21-13-3-1-2-6-16-13/h1-3,6,11-12H,4-5,7-10H2,(H,17,20)
• InChIKey: NSDQTBYDMQNSKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.227078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44848323
• LogD (pH = 7.4): 0.45200926
• Log P: 0.4520544
• 摩尔折射率: 82.3783 cm^3
• 极化性: 31.883144 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: 0.04
• LOG S: -2.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6