2-({[(3R,4R)-1-[(3,5-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 629941
• 分子式: C16H24Cl2N2O2
• 平均质量: 347.27996
• 单一同位素质量: 346.12148338
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cc(Cl)cc(c1)Cl)C
• InChI: InChI=1S/C16H24Cl2N2O2/c1-19(2-3-21)8-13-9-20(10-14(13)11-22)7-12-4-15(17)6-16(18)5-12/h4-6,13-14,21-22H,2-3,7-11H2,1H3/t13-,14-/m1/s1
• InChIKey: VIMBUJSTKXAGDR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(3,5-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(3,5-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(3,5-dichlorobenzyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6467276
• LogD (pH = 7.4): -0.5468461
• Log P: 1.4868758
• 摩尔折射率: 92.3734 cm^3
• 极化性: 36.057365 Å^3
• 极化表面积: 46.94 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: 1.69
• LOG S: -2.17
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7