N-[3-(cyclohexylsulfanyl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 350284
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCSC1CCCCC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCCSC1CCCCC1
• InChI: InChI=1S/C20H29N3O2S/c24-19-13-17(15-23(19)14-16-7-10-21-11-8-16)20(25)22-9-4-12-26-18-5-2-1-3-6-18/h7-8,10-11,17-18H,1-6,9,12-15H2,(H,22,25)
• InChIKey: HKYYSQMMVUYIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.598956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4366
• LogD (pH = 7.4): 1.5445842
• Log P: 1.5462039
• 摩尔折射率: 105.365 cm^3
• 极化性: 41.072887 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: 1.39
• LOG S: -1.82
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8