[(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-ethylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 378048
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1c(CC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccccc1CC
• InChI: InChI=1S/C17H28N2O/c1-4-14-7-5-6-8-15(14)10-19-11-16(9-18(2)3)17(12-19)13-20/h5-8,16-17,20H,4,9-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: MECCPLMRWKVNRY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-ethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-ethylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(2-ethylbenzyl)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): -3.650733
• LogD (pH = 7.4): -1.1469791
• Log P: 1.9268785
• 摩尔折射率: 86.1137 cm^3
• 极化性: 33.47984 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: 1.87
• LOG S: -1.8
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6