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

• ChemBase编号: 753262
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C17H26N4O3S/c1-14(2)4-7-20-12-17(10-16(20)22)5-8-21(9-6-17)25(23,24)15-11-19(3)13-18-15/h4,11,13H,5-10,12H2,1-3H3
• InChIKey: RUKHNBSEQFYQDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.689697 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52677315
• LogD (pH = 7.4): 0.5275037
• Log P: 0.5275131
• 摩尔折射率: 97.8536 cm^3

Provided by Chembridge

• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.71