9-ethyl-1-methyl-4-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 362367
• 分子式: C15H24F3N3O2
• 平均质量: 335.3651696
• 单一同位素质量: 335.18206168
• SMILES: N1(C(=O)CC(F)(F)F)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CC(F)(F)F
• InChI: InChI=1S/C15H24F3N3O2/c1-3-20-7-6-14(5-4-12(20)22)11-21(9-8-19(14)2)13(23)10-15(16,17)18/h3-11H2,1-2H3
• InChIKey: QFXKXRVRVJJHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.853083
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0300167
• LogD (pH = 7.4): -0.31063464
• Log P: 0.20199162
• 摩尔折射率: 80.2282 cm^3
• 极化性: 30.22131 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: 1.81
• LOG S: -3.19
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3