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

• ChemBase编号: 707747
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: N1(C(=O)c2cc(OCc3cc(F)ccc3)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cccc(c1)OCc1cccc(c1)F
• InChI: InChI=1S/C22H27FN2O3/c1-24(2)11-18-12-25(13-19(18)14-26)22(27)17-6-4-8-21(10-17)28-15-16-5-3-7-20(23)9-16/h3-10,18-19,26H,11-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: ZYMKMXHTNMOGQI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{3-[(3-fluorophenyl)methoxy]benzoyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{3-[(3-fluorophenyl)methoxy]benzoyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{3-[(3-fluorobenzyl)oxy]benzoyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2584552
• LogD (pH = 7.4): 0.22428392
• Log P: 2.034988
• 摩尔折射率: 108.0928 cm^3
• 极化性: 41.07792 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7