[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 831407
• 分子式: C20H29F3N2O2
• 平均质量: 386.4516696
• 单一同位素质量: 386.21811284
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H29F3N2O2/c1-14-7-24(8-15(2)27-14)10-17-11-25(12-18(17)13-26)9-16-5-3-4-6-19(16)20(21,22)23/h3-6,14-15,17-18,26H,7-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: UWTYJGCHRZSZAX-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6220407
• LogD (pH = 7.4): 1.0069456
• Log P: 2.4613864
• 摩尔折射率: 100.3573 cm^3
• 极化性: 38.17362 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.61
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6