2-({[(3R,4R)-1-(2-chlorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 535455
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)c2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccccc1Cl)CC
• InChI: InChI=1S/C17H25ClN2O3/c1-2-19(7-8-21)9-13-10-20(11-14(13)12-22)17(23)15-5-3-4-6-16(15)18/h3-6,13-14,21-22H,2,7-12H2,1H3/t13-,14-/m1/s1
• InChIKey: PDVXKJSRIGQHJQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2-chlorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2-chlorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2-chlorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7202673
• LogD (pH = 7.4): -1.2756547
• Log P: 0.59623474
• 摩尔折射率: 92.6463 cm^3
• 极化性: 35.52106 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.23
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7