9-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 771600
• 分子式: C17H24F2N4O3
• 平均质量: 370.3942664
• 单一同位素质量: 370.18164709
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)c2ccn(n2)C(F)F)CCC1=O
• InChI: InChI=1S/C17H24F2N4O3/c1-26-11-10-22-12-17(4-2-14(22)24)5-8-21(9-6-17)15(25)13-3-7-23(20-13)16(18)19/h3,7,16H,2,4-6,8-12H2,1H3
• InChIKey: BRKXGCZOHHWSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8492743
• LogD (pH = 7.4): 0.8492747
• Log P: 0.8492747
• 摩尔折射率: 101.6757 cm^3
• 极化性: 34.009457 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.1
• LOG S: -2.27
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5