1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 377017
• 分子式: C15H21F4NO2
• 平均质量: 323.3263528
• 单一同位素质量: 323.1508418
• SMILES: N1([C@@H]2C[C@H]3C[C@H](C1)C[C@@H](C2)C3)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: FC(C(COCC(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)(F)F)F
• InChI: InChI=1S/C15H21F4NO2/c16-14(17)15(18,19)8-22-7-13(21)20-6-11-2-9-1-10(3-11)5-12(20)4-9/h9-12,14H,1-8H2/t9-,10+,11+,12-
• InChIKey: BSPFQTNGNAQCDZ-IWDIQUIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: (1R*,3s,6r,8S*)-4-[(2,2,3,3-tetrafluoropropoxy)acetyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• Acid pKa: 19.779228
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2109435
• LogD (pH = 7.4): 2.2109435
• Log P: 2.2109435
• 摩尔折射率: 70.9903 cm^3
• 极化性: 27.294975 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.5
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4