1,9-dimethyl-4-(4,4,4-trifluorobutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 854946
• 分子式: C15H24F3N3O2
• 平均质量: 335.3651696
• 单一同位素质量: 335.18206168
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H24F3N3O2/c1-19-8-7-14(5-3-12(19)22)11-21(10-9-20(14)2)13(23)4-6-15(16,17)18/h3-11H2,1-2H3
• InChIKey: QUUUNWLAIVATGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(4,4,4-trifluorobutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(4,4,4-trifluorobutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(4,4,4-trifluorobutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.18905
• LogD (pH = 7.4): -0.45200354
• Log P: 0.115486786
• 摩尔折射率: 79.9314 cm^3
• 极化性: 30.22116 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3