1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 865236
• 分子式: C13H20F4N2O4
• 平均质量: 344.3025128
• 单一同位素质量: 344.13592001
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)COCC(C(F)F)(F)F
• InChI: InChI=1S/C13H20F4N2O4/c14-11(15)13(16,17)9-22-5-10(20)19-2-4-23-12(7-19)6-18-1-3-21-8-12/h11,18H,1-9H2
• InChIKey: AQDGCRQCVUCOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 4-[(2,2,3,3-tetrafluoropropoxy)acetyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 19.763815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4327507
• LogD (pH = 7.4): -1.941633
• Log P: -0.4079478
• 摩尔折射率: 70.3743 cm^3
• 极化性: 27.490915 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.33
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4