N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 728626
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C1(C(=O)N(Cc2cc(SC)ccc2)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CC(=O)N(C1)Cc1ccccn1)C
• InChI: InChI=1S/C20H23N3O2S/c1-22(12-15-6-5-8-18(10-15)26-2)20(25)16-11-19(24)23(13-16)14-17-7-3-4-9-21-17/h3-10,16H,11-14H2,1-2H3
• InChIKey: BFPGWCDKWAFRPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5864048
• LogD (pH = 7.4): 1.6038636
• Log P: 1.604091
• 摩尔折射率: 104.1611 cm^3
• 极化性: 40.321686 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.41
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6