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

• ChemBase编号: 847164
• 分子式: C19H28Cl2N2O2
• 平均质量: 387.34382
• 单一同位素质量: 386.15278351
• SMILES: N1(Cc2c(ccc(c2)Cl)Cl)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C19H28Cl2N2O2/c20-18-1-2-19(21)15(7-18)8-23-10-16(17(11-23)13-25)9-22-5-3-14(12-24)4-6-22/h1-2,7,14,16-17,24-25H,3-6,8-13H2/t16-,17-/m1/s1
• InChIKey: PWEMXTYRSWGFQF-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1409645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2945473
• LogD (pH = 7.4): -0.30694023
• Log P: 1.9556382
• 摩尔折射率: 104.6234 cm^3
• 极化性: 40.843735 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: 1.92
• LOG S: -2.66
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6