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

• ChemBase编号: 541219
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H23ClN2O3/c1-18(6-7-20)8-13-9-19(10-14(13)11-21)16(22)12-2-4-15(17)5-3-12/h2-5,13-14,20-21H,6-11H2,1H3/t13-,14-/m1/s1
• InChIKey: OUOIGBTXMOHREO-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9601278
• LogD (pH = 7.4): -1.3654526
• Log P: 0.23942678
• 摩尔折射率: 87.8977 cm^3
• 极化性: 33.67294 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.7
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6