N-[3-(cyclohexylsulfanyl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 729780
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCCSC1CCCCC1
• InChI: InChI=1S/C20H29N3O2S/c24-19-13-16(14-23(19)15-17-7-4-5-10-21-17)20(25)22-11-6-12-26-18-8-2-1-3-9-18/h4-5,7,10,16,18H,1-3,6,8-9,11-15H2,(H,22,25)
• InChIKey: FTTSXUQKYDRORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.606763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6099894
• LogD (pH = 7.4): 1.6274482
• Log P: 1.6276757
• 摩尔折射率: 104.8428 cm^3
• 极化性: 41.07399 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