(3S,4S)-4-(pyrrolidin-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 717600
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(C(F)(F)F)ccc1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c17-16(18,19)13-5-3-4-12(8-13)9-20-10-14(15(22)11-20)21-6-1-2-7-21/h3-5,8,14-15,22H,1-2,6-7,9-11H2/t14-,15-/m0/s1
• InChIKey: HPUWQAWZFKZAFV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyrrolidin-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(pyrrolidin-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[3-(trifluoromethyl)benzyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8650705
• LogD (pH = 7.4): 0.582647
• Log P: 2.4748402
• 摩尔折射率: 79.7982 cm^3
• 极化性: 30.130014 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.77
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4