2-ethyl-9-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 356244
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c1(S(=O)(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)n(nc(c1)C)CC
• Canonical SMILES: CCN1CC2(CCC1=O)CCN(CC2)S(=O)(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C17H28N4O3S/c1-4-19-13-17(7-6-15(19)22)8-10-20(11-9-17)25(23,24)16-12-14(3)18-21(16)5-2/h12H,4-11,13H2,1-3H3
• InChIKey: FIHDHYFUCBOFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-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): 0.2732896
• LogD (pH = 7.4): 0.27330896
• Log P: 0.2733092
• 摩尔折射率: 107.4168 cm^3
• 极化性: 37.85273 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.66
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3