8-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 608355
• 分子式: C16H22F2N4O2
• 平均质量: 340.3682864
• 单一同位素质量: 340.1710824
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccn(n2)C(F)F)CCC1=O
• InChI: InChI=1S/C16H22F2N4O2/c1-2-20-10-16(7-4-13(20)23)6-3-8-21(11-16)14(24)12-5-9-22(19-12)15(17)18/h5,9,15H,2-4,6-8,10-11H2,1H3
• InChIKey: COXSCTPNJHWRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4089651
• LogD (pH = 7.4): 1.4089656
• Log P: 1.4089656
• 摩尔折射率: 95.2268 cm^3
• 极化性: 31.43417 Å^3
• 极化表面积: 58.44 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: -0.45
• LOG S: -2.61
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3