methyl 4-{[(2-{1-[2-(methylsulfanyl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 680959
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CCSC
• Canonical SMILES: CSCCN1C(CCNCc2ccc(cc2)C(=O)OC)CCC1=O
• InChI: InChI=1S/C18H26N2O3S/c1-23-18(22)15-5-3-14(4-6-15)13-19-10-9-16-7-8-17(21)20(16)11-12-24-2/h3-6,16,19H,7-13H2,1-2H3
• InChIKey: BJODBTMIAYTQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[2-(methylsulfanyl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[2-(methylsulfanyl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{1-[2-(methylthio)ethyl]-5-oxo-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2378216
• LogD (pH = 7.4): -0.06955781
• Log P: 1.9197093
• 摩尔折射率: 98.1784 cm^3
• 极化性: 38.227093 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8