8-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 639131
• 分子式: C14H18F2N4O2
• 平均质量: 312.3151264
• 单一同位素质量: 312.13978228
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C14H18F2N4O2/c1-18-9-14(8-11(18)21)3-6-19(7-4-14)12(22)10-2-5-20(17-10)13(15)16/h2,5,13H,3-4,6-9H2,1H3
• InChIKey: FXAMBYFZHIVUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4516811
• LogD (pH = 7.4): 0.45168155
• Log P: 0.45168155
• 摩尔折射率: 86.0312 cm^3
• 极化性: 27.80892 Å^3
• 极化表面积: 58.44 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: -1.34
• LOG S: -1.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2