1-{3,9-diazaspiro[5.5]undecan-3-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 700571
• 分子式: C13H21F3N2O
• 平均质量: 278.3138496
• 单一同位素质量: 278.16059796
• SMILES: N1(C(=O)CCC(F)(F)F)CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCNCC2)CCC(F)(F)F
• InChI: InChI=1S/C13H21F3N2O/c14-13(15,16)2-1-11(19)18-9-5-12(6-10-18)3-7-17-8-4-12/h17H,1-10H2
• InChIKey: MVJSVPNJNPQSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-4,4,4-trifluorobutan-1-one
• 别名: 3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.1811259
• LogD (pH = 7.4): -1.7079276
• Log P: 1.0498179
• 摩尔折射率: 66.6664 cm^3
• 极化性: 25.260872 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2