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

• ChemBase编号: 357208
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1(C(=O)c2c(Cc3cc(c(cc3)C)F)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C23H29FN2O2/c1-16-8-9-17(11-22(16)24)10-18-6-4-5-7-21(18)23(28)26-13-19(12-25(2)3)20(14-26)15-27/h4-9,11,19-20,27H,10,12-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: IHHOFNSXYVZREW-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[2-(3-fluoro-4-methylbenzyl)benzoyl]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): -0.22004162
• LogD (pH = 7.4): 1.2626975
• Log P: 3.0734015
• 摩尔折射率: 111.7954 cm^3
• 极化性: 42.082584 Å^3
• 极化表面积: 43.78 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: 1.89
• LOG S: -3.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6