2-methyl-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 771586
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C13H20N4O3S/c1-15-8-11(14-10-15)21(19,20)17-5-3-13(4-6-17)7-12(18)16(2)9-13/h8,10H,3-7,9H2,1-2H3
• InChIKey: YUGBTJRFSMZIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(1-methylimidazol-4-ylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8344727
• LogD (pH = 7.4): -0.8337424
• Log P: -0.833733
• 摩尔折射率: 78.7354 cm^3
• 极化性: 30.618376 Å^3
• 极化表面积: 75.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.0
• 极化表面积: 75.51 Å^2