2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 578989
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CC2(CC1)CNCCC2
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C14H24N4O2S/c1-3-18-12(2)13(9-16-18)21(19,20)17-8-6-14(11-17)5-4-7-15-10-14/h9,15H,3-8,10-11H2,1-2H3
• InChIKey: FNRAFGQJBXDFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.048726
• LogD (pH = 7.4): -2.4329069
• Log P: 0.17559242
• 摩尔折射率: 94.2979 cm^3
• 极化性: 32.617657 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2