N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 469858
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C1(C(=O)N(CCSc2ccc(cc2)C)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)C1CC(=O)N(C1)Cc1ccncc1)C
• InChI: InChI=1S/C21H25N3O2S/c1-16-3-5-19(6-4-16)27-12-11-23(2)21(26)18-13-20(25)24(15-18)14-17-7-9-22-10-8-17/h3-10,18H,11-15H2,1-2H3
• InChIKey: MLYMNEAEPWDILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7439991
• LogD (pH = 7.4): 1.8519833
• Log P: 1.8536029
• 摩尔折射率: 109.4041 cm^3
• 极化性: 42.089207 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: 1.64
• LOG S: -2.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7