2-({[(3R,4R)-4-(hydroxymethyl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 587865
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1cc2c(cc1C)OCO2
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cc2OCOc2cc1C)C
• InChI: InChI=1S/C18H28N2O4/c1-13-5-17-18(24-12-23-17)6-14(13)8-20-9-15(16(10-20)11-22)7-19(2)3-4-21/h5-6,15-16,21-22H,3-4,7-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GZNHIXKAHPGYCP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]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): -4.60953
• LogD (pH = 7.4): -1.925963
• Log P: 0.4154413
• 摩尔折射率: 93.5719 cm^3
• 极化性: 36.537724 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: 0.81
• LOG S: -1.34
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7