2-methyl-7-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane

• ChemBase编号: 365777
• 分子式: C14H19F3N4O
• 平均质量: 316.3220696
• 单一同位素质量: 316.15109591
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c1-19-5-3-13(8-19)4-6-21(9-13)12(22)10-7-11(14(15,16)17)18-20(10)2/h7H,3-6,8-9H2,1-2H3
• InChIKey: VUKPAZDHQUZWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-methyl-7-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane
• 别名: 2-methyl-7-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.4]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1959436
• LogD (pH = 7.4): -0.58569413
• Log P: 0.98601186
• 摩尔折射率: 87.493 cm^3
• 极化性: 27.770102 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2