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

• ChemBase编号: 775360
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C1(C(=O)N(CCSc2ccccc2)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1cccnc1)CCSc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c1-22(10-11-26-18-7-3-2-4-8-18)20(25)17-12-19(24)23(15-17)14-16-6-5-9-21-13-16/h2-9,13,17H,10-12,14-15H2,1H3
• InChIKey: MHALADKLCXQHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-N-[2-(phenylsulfanyl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-N-[2-(phenylsulfanyl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-N-[2-(phenylthio)ethyl]-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2679071
• LogD (pH = 7.4): 1.3391719
• Log P: 1.3401816
• 摩尔折射率: 104.3629 cm^3
• 极化性: 40.326252 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.6
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7