1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 549187
• 分子式: C12H19F3N2O3
• 平均质量: 296.2860696
• 单一同位素质量: 296.13477714
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)CCC(F)(F)F
• InChI: InChI=1S/C12H19F3N2O3/c13-12(14,15)2-1-10(18)17-4-6-20-11(8-17)7-16-3-5-19-9-11/h16H,1-9H2
• InChIKey: LRLKNYCODZPZTM-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}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4,4,4-trifluorobutan-1-one
• 别名: 4-(4,4,4-trifluorobutanoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.86
• 极化表面积: 50.8 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.090342
• LogD (pH = 7.4): -1.5992243
• Log P: -0.065538675
• 摩尔折射率: 64.7037 cm^3
• 极化性: 25.008156 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3