[(3R,4R)-1-[(3,5-dimethylphenyl)methyl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 785133
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1cc(cc(c1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H34N2O2/c1-16-7-17(2)9-19(8-16)10-23-12-20(21(13-23)15-25)11-22-5-3-18(14-24)4-6-22/h7-9,18,20-21,24-25H,3-6,10-15H2,1-2H3/t20-,21-/m1/s1
• InChIKey: CACDHEXEQPFLDF-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,5-dimethylphenyl)methyl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,5-dimethylphenyl)methyl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3,5-dimethylbenzyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.878139
• LogD (pH = 7.4): -1.2590553
• Log P: 1.7743915
• 摩尔折射率: 105.0962 cm^3
• 极化性: 40.63972 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.19
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6