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

• ChemBase编号: 718848
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)Cc2cc3c(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)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H28N2O5/c1-2-20(5-6-22)9-15-10-21(11-16(15)12-23)19(24)8-14-3-4-17-18(7-14)26-13-25-17/h3-4,7,15-16,22-23H,2,5-6,8-13H2,1H3/t15-,16-/m1/s1
• InChIKey: LVCHSODSXZDFSK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.195421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7209158
• LogD (pH = 7.4): -2.276308
• Log P: -0.40441108
• 摩尔折射率: 97.6598 cm^3
• 极化性: 38.166584 Å^3
• 极化表面积: 82.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.2
• 极化表面积: 82.47 Å^2