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

• ChemBase编号: 359421
• 分子式: C14H19F3N2O2
• 平均质量: 304.3080696
• 单一同位素质量: 304.13986252
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C14H19F3N2O2/c1-18(2)12-8-19(9-13(12)20)7-10-3-5-11(6-4-10)21-14(15,16)17/h3-6,12-13,20H,7-9H2,1-2H3/t12-,13-/m0/s1
• InChIKey: QJQWLXAWBBCMAH-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64534646
• LogD (pH = 7.4): 0.9916754
• Log P: 2.6223059
• 摩尔折射率: 69.3538 cm^3
• 极化性: 27.949991 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.68
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5