[(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 790483
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O5/c23-11-14-3-5-21(6-4-14)8-16-9-22(10-17(16)12-24)20(25)15-1-2-18-19(7-15)27-13-26-18/h1-2,7,14,16-17,23-24H,3-6,8-13H2/t16-,17-/m1/s1
• InChIKey: BSPWWGDMFFTXAD-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1405115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5086854
• LogD (pH = 7.4): -1.9509897
• Log P: -0.27262208
• 摩尔折射率: 101.1098 cm^3
• 极化性: 39.072697 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.31
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 5