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

• ChemBase编号: 426859
• 分子式: C17H27ClN2O3
• 平均质量: 342.86088
• 单一同位素质量: 342.17102041
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(c(c1)Cl)OC)C
• InChI: InChI=1S/C17H27ClN2O3/c1-19(5-6-21)9-14-10-20(11-15(14)12-22)8-13-3-4-17(23-2)16(18)7-13/h3-4,7,14-15,21-22H,5-6,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: PDRGBMNVJBVTAS-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7609596
• LogD (pH = 7.4): -1.3698305
• Log P: 0.7251599
• 摩尔折射率: 94.0318 cm^3
• 极化性: 36.71448 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.5
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8