1-[2-(dimethylamino)ethyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 576209
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C1(C(=O)N(Cc2cc(SC)ccc2)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CC(=O)N(C1)CCN(C)C)C
• InChI: InChI=1S/C18H27N3O2S/c1-19(2)8-9-21-13-15(11-17(21)22)18(23)20(3)12-14-6-5-7-16(10-14)24-4/h5-7,10,15H,8-9,11-13H2,1-4H3
• InChIKey: NRFJFKNGTUKEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[3-(methylthio)benzyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8202125
• LogD (pH = 7.4): -0.06489854
• Log P: 1.034463
• 摩尔折射率: 100.2467 cm^3
• 极化性: 38.67988 Å^3
• 极化表面积: 43.86 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: 0.89
• LOG S: -2.51
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7