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

• ChemBase编号: 715556
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cc(SC)ccc2)C)C1)C1CC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C17H22N2O2S/c1-18(10-12-4-3-5-15(8-12)22-2)17(21)13-9-16(20)19(11-13)14-6-7-14/h3-5,8,13-14H,6-7,9-11H2,1-2H3
• InChIKey: WKBVICMQDKUTSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.481383
• LogD (pH = 7.4): 1.4813831
• Log P: 1.4813831
• 摩尔折射率: 89.4388 cm^3
• 极化性: 34.58444 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5