(3S,4S)-4-(dimethylamino)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-ol

• ChemBase编号: 657911
• 分子式: C13H17F3N2O
• 平均质量: 274.2820896
• 单一同位素质量: 274.12929783
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C13H17F3N2O/c1-17(2)10-6-18(7-11(10)19)5-8-3-4-9(14)13(16)12(8)15/h3-4,10-11,19H,5-7H2,1-2H3/t10-,11-/m0/s1
• InChIKey: MPFDFBFCCZHXFI-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-(2,3,4-trifluorobenzyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5396373
• LogD (pH = 7.4): 0.09126517
• Log P: 1.6193001
• 摩尔折射率: 66.9327 cm^3
• 极化性: 25.282206 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.66
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3