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

• ChemBase编号: 489932
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C1(C(=O)N(CCSc2ccccc2)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(CCSc1ccccc1)C)C
• InChI: InChI=1S/C18H27N3O2S/c1-19(2)9-10-21-14-15(13-17(21)22)18(23)20(3)11-12-24-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3
• InChIKey: JXUSDCQKTQVMKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0026503
• LogD (pH = 7.4): -0.24733621
• Log P: 0.8520254
• 摩尔折射率: 99.9263 cm^3
• 极化性: 38.6853 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.12
• LOG S: -2.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8