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

• ChemBase编号: 740210
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cc(SC)ccc2)C)C1)C(C)(C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C18H26N2O2S/c1-18(2,3)20-12-14(10-16(20)21)17(22)19(4)11-13-7-6-8-15(9-13)23-5/h6-9,14H,10-12H2,1-5H3
• InChIKey: LFYOTJROPGLYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-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): 2.069778
• LogD (pH = 7.4): 2.0697782
• Log P: 2.0697782
• 摩尔折射率: 96.0332 cm^3
• 极化性: 37.152607 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: 1.97
• LOG S: -3.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5