1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 692017
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: N1(C(=O)CCC1)CCNCc1c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCN1CCCC1=O
• InChI: InChI=1S/C20H31N3O3S/c24-18(15-22-10-12-27-13-11-22)16-26-19-5-2-1-4-17(19)14-21-7-9-23-8-3-6-20(23)25/h1-2,4-5,18,21,24H,3,6-16H2
• InChIKey: YUNXHIGBYWZALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[2-({2-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]benzyl}amino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.078962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.42106
• LogD (pH = 7.4): -0.9892247
• Log P: 0.59593356
• 摩尔折射率: 110.2965 cm^3
• 极化性: 43.269928 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.19
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 10