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

• ChemBase编号: 830778
• 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(CCOC)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H28N2O4/c1-19(5-6-22-2)9-15-10-20(11-16(15)12-21)8-14-3-4-17-18(7-14)24-13-23-17/h3-4,7,15-16,21H,5-6,8-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XDBVHPDSGPQGAV-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.277927
• LogD (pH = 7.4): -1.6320466
• Log P: 0.5451464
• 摩尔折射率: 93.2819 cm^3
• 极化性: 36.685783 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -0.58
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8