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

• ChemBase编号: 553128
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C18H26N2O5/c1-2-19(5-6-21)8-14-9-20(10-15(14)11-22)18(23)13-3-4-16-17(7-13)25-12-24-16/h3-4,7,14-15,21-22H,2,5-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: RHWZISLGYJHCQP-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7010787
• LogD (pH = 7.4): -2.256466
• Log P: -0.38457647
• 摩尔折射率: 93.6084 cm^3
• 极化性: 36.123447 Å^3
• 极化表面积: 82.47 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: -1.05
• LOG S: -2.17
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 7