[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(3-fluorophenyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 846510
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(C(=O)c2ccc(c3cc(F)ccc3)cc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)c1cccc(c1)F)C
• InChI: InChI=1S/C22H27FN2O2/c1-3-24(2)12-19-13-25(14-20(19)15-26)22(27)17-9-7-16(8-10-17)18-5-4-6-21(23)11-18/h4-11,19-20,26H,3,12-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: OZKFZWRKSGQIHQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(3-fluorophenyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(3-fluorophenyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(3'-fluorobiphenyl-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): -0.9075148
• LogD (pH = 7.4): 0.39369762
• Log P: 2.4722195
• 摩尔折射率: 106.9018 cm^3
• 极化性: 41.74696 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: 1.6
• LOG S: -3.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6