[(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 349874
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(c2ccccc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H28N2O/c1-22(2)13-20-14-23(15-21(20)16-24)12-17-7-6-10-19(11-17)18-8-4-3-5-9-18/h3-11,20-21,24H,12-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: MJIVDVSYXQAXOB-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(biphenyl-3-ylmethyl)-4-[(dimethylamino)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): -2.91489
• LogD (pH = 7.4): -0.36254358
• Log P: 2.616114
• 摩尔折射率: 101.6077 cm^3
• 极化性: 40.915707 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: 2.64
• LOG S: -2.81
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6