2-ethyl-8-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 386725
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H28N4O2/c1-5-20-12-18(11-15(20)23)7-9-21(10-8-18)17(24)16-13(3)19-22(6-2)14(16)4/h5-12H2,1-4H3
• InChIKey: SRGAIFCXPKWHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.27

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18316457
• LogD (pH = 7.4): 0.18361464
• Log P: 0.18362038
• 摩尔折射率: 105.6327 cm^3
• 极化性: 35.292114 Å^3
• 极化表面积: 58.44 Å^2