5-oxo-N-[2-(propylsulfanyl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 405429
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSCCC)Cc1ccncc1
• Canonical SMILES: CCCSCCNC(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C16H23N3O2S/c1-2-8-22-9-7-18-16(21)14-10-15(20)19(12-14)11-13-3-5-17-6-4-13/h3-6,14H,2,7-12H2,1H3,(H,18,21)
• InChIKey: UKLJOTIDLINHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[2-(propylsulfanyl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[2-(propylsulfanyl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[2-(propylthio)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.467763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4045706
• LogD (pH = 7.4): 0.51255476
• Log P: 0.5141744
• 摩尔折射率: 88.8628 cm^3
• 极化性: 34.44014 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.64
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8