[(3R,4R)-4-[(dimethylamino)methyl]-1-{[4-(3-methylphenyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 323666
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1ccc(c2cc(ccc2)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C22H30N2O/c1-17-5-4-6-20(11-17)19-9-7-18(8-10-19)12-24-14-21(13-23(2)3)22(15-24)16-25/h4-11,21-22,25H,12-16H2,1-3H3/t21-,22-/m1/s1
• InChIKey: SXXBMMOORKYDLP-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[4-(3-methylphenyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[4-(3-methylphenyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(3'-methylbiphenyl-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3808954
• LogD (pH = 7.4): 0.18785258
• Log P: 3.1295352
• 摩尔折射率: 106.6489 cm^3
• 极化性: 42.68019 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.31
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6