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

• ChemBase编号: 604223
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)c2ccc(c3c(C)cccc3)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-16-6-4-5-7-21(16)17-8-10-18(11-9-17)22(26)24-13-19(12-23(2)3)20(14-24)15-25/h4-11,19-20,25H,12-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: XLGOBRUBDPDHMZ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2'-methylbiphenyl-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8073122
• LogD (pH = 7.4): 0.6754269
• Log P: 2.486131
• 摩尔折射率: 106.978 cm^3
• 极化性: 42.061947 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5