[(3R,4R)-4-[(dimethylamino)methyl]-1-{[3-(2-methylpropoxy)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 823907
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cccc(c1)OCC(C)C
• InChI: InChI=1S/C19H32N2O2/c1-15(2)14-23-19-7-5-6-16(8-19)9-21-11-17(10-20(3)4)18(12-21)13-22/h5-8,15,17-18,22H,9-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: RZLLGWMDWXBUKW-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[3-(2-methylpropoxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[3-(2-methylpropoxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(3-isobutoxybenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1577895
• LogD (pH = 7.4): -0.53417385
• Log P: 2.0555203
• 摩尔折射率: 96.6789 cm^3
• 极化性: 37.89921 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.42
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8