(2S)-3-methyl-2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)butan-1-ol

• ChemBase编号: 598905
• 分子式: C15H22F3NO
• 平均质量: 289.3364896
• 单一同位素质量: 289.16534899
• SMILES: C(c1cc(CC(N[C@@H](C(C)C)CO)C)ccc1)(F)(F)F
• Canonical SMILES: OC[C@H](C(C)C)NC(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H22F3NO/c1-10(2)14(9-20)19-11(3)7-12-5-4-6-13(8-12)15(16,17)18/h4-6,8,10-11,14,19-20H,7,9H2,1-3H3/t11?,14-/m1/s1
• InChIKey: RMUYYGBRKXYDEH-SBXXRYSUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)butan-1-ol
• IUPAC传统名: (2S)-3-methyl-2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)butan-1-ol
• 别名: (2S)-3-methyl-2-({1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}amino)-1-butanol

理论计算性质

JChem

• Acid pKa: 15.112247
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.50940305
• LogD (pH = 7.4): 1.2081708
• Log P: 3.7286477
• 摩尔折射率: 74.1602 cm^3
• 极化性: 28.123138 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.32
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6