2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 707776
• 分子式: C11H15F3N2O2
• 平均质量: 264.2442096
• 单一同位素质量: 264.10856239
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CC(F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CC(F)(F)F
• InChI: InChI=1S/C11H15F3N2O2/c12-11(13,14)6-8(17)16-5-3-10(7-16)2-1-4-15-9(10)18/h1-7H2,(H,15,18)
• InChIKey: UZTFLNCELVRBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.855895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.21025772
• LogD (pH = 7.4): 0.21010812
• Log P: 0.21025972
• 摩尔折射率: 57.5349 cm^3
• 极化性: 21.500135 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.47
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2