1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 590788
• 分子式: C13H22F4N2O2
• 平均质量: 314.3195928
• 单一同位素质量: 314.16174083
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)COCC(C(F)F)(F)F)C
• InChI: InChI=1S/C13H22F4N2O2/c1-18(2)10-5-3-4-6-19(7-10)11(20)8-21-9-13(16,17)12(14)15/h10,12H,3-9H2,1-2H3/t10-/m0/s1
• InChIKey: ZLFKOATYOGDTIF-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: (3S)-N,N-dimethyl-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]azepan-3-amine

理论计算性质

JChem

• Acid pKa: 19.798918
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8619336
• LogD (pH = 7.4): -0.2682559
• Log P: 1.3386984
• 摩尔折射率: 69.7724 cm^3
• 极化性: 26.592503 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 1.82
• LOG S: -3.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6