7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 575985
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C13H20N4O3S/c1-15-6-3-4-13(12(15)18)5-7-17(10-13)21(19,20)11-8-14-16(2)9-11/h8-9H,3-7,10H2,1-2H3
• InChIKey: WUONNROKHNEPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(1-methylpyrazol-4-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5936051
• LogD (pH = 7.4): -0.59360224
• Log P: -0.5936022
• 摩尔折射率: 89.5256 cm^3
• 极化性: 30.608715 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.77
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1