[(3R,4R)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 394566
• 分子式: C18H24F4N2O
• 平均质量: 360.3895728
• 单一同位素质量: 360.18247628
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C18H24F4N2O/c19-17-7-16(18(20,21)22)4-3-13(17)8-24-10-14(15(11-24)12-25)9-23-5-1-2-6-23/h3-4,7,14-15,25H,1-2,5-6,8-12H2/t14-,15-/m1/s1
• InChIKey: QSOQZEIUAUDPAL-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.265718
• LogD (pH = 7.4): -0.25611493
• Log P: 2.3952363
• 摩尔折射率: 90.2026 cm^3
• 极化性: 33.551296 Å^3
• 极化表面积: 26.71 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: 1.87
• LOG S: -2.42
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6