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

• ChemBase编号: 577122
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H26N2O4/c1-18(4-5-20)8-14-9-19(10-15(14)11-21)7-13-2-3-16-17(6-13)23-12-22-16/h2-3,6,14-15,20-21H,4-5,7-12H2,1H3/t14-,15-/m1/s1
• InChIKey: HPNAYLBDZBRXEX-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9320083
• LogD (pH = 7.4): -2.3195312
• Log P: -0.09798009
• 摩尔折射率: 88.5307 cm^3
• 极化性: 34.775497 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -0.84
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7