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

• ChemBase编号: 816476
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1cc(c(cc1C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C22H36N2O2/c1-16-8-18(3)20(9-17(16)2)10-24-12-21(22(13-24)15-26)11-23-6-4-19(14-25)5-7-23/h8-9,19,21-22,25-26H,4-7,10-15H2,1-3H3/t21-,22-/m1/s1
• InChIKey: MWPYIGNNTVSURT-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(2,4,5-trimethylbenzyl)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): -3.4353907
• LogD (pH = 7.4): -0.8614945
• Log P: 2.287813
• 摩尔折射率: 110.1374 cm^3
• 极化性: 42.4052 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: 2.18
• LOG S: -2.68
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6