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

• ChemBase编号: 620380
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1cc(C)cc(c1OC)C
• InChI: InChI=1S/C22H36N2O3/c1-16-8-17(2)22(27-3)19(9-16)10-24-12-20(21(13-24)15-26)11-23-6-4-18(14-25)5-7-23/h8-9,18,20-21,25-26H,4-7,10-15H2,1-3H3/t20-,21-/m1/s1
• InChIKey: YVGSCFPMDJUOSC-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7279685
• LogD (pH = 7.4): -1.0589231
• Log P: 1.6167203
• 摩尔折射率: 111.5594 cm^3
• 极化性: 43.147808 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.33
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7