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

• ChemBase编号: 684410
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c1(S(=O)(=O)N2CC3(C(=O)N(CCC3)C)CC2)nc(n(c1)C)C
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C14H22N4O3S/c1-11-15-12(9-17(11)3)22(20,21)18-8-6-14(10-18)5-4-7-16(2)13(14)19/h9H,4-8,10H2,1-3H3
• InChIKey: WWCWGSQVJANWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,2-dimethylimidazol-4-ylsulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-7-methyl-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): -0.20188849
• LogD (pH = 7.4): -0.1987738
• Log P: -0.19873394
• 摩尔折射率: 83.2279 cm^3
• 极化性: 32.371975 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: -0.72
• LOG S: -2.27
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1