1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 533081
• 分子式: C15H25F4N3O2
• 平均质量: 355.3715128
• 单一同位素质量: 355.18828994
• SMILES: N1(C(=O)COCC(C(F)F)(F)F)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C15H25F4N3O2/c1-20-5-3-14(4-6-20)10-22(8-7-21(14)2)12(23)9-24-11-15(18,19)13(16)17/h13H,3-11H2,1-2H3
• InChIKey: TYKMDNFIGRUXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 1,9-dimethyl-4-[(2,2,3,3-tetrafluoropropoxy)acetyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.784271
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6434295
• LogD (pH = 7.4): -1.3972375
• Log P: 0.20761514
• 摩尔折射率: 81.3319 cm^3
• 极化性: 31.02378 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4