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

• ChemBase编号: 614492
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C18H28N4O3S/c1-20-12-16(19-14-20)26(24,25)21-11-9-18(13-21)8-5-10-22(17(18)23)15-6-3-2-4-7-15/h12,14-15H,2-11,13H2,1H3
• InChIKey: JEFRBIPHPWQVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(1-methylimidazol-4-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(1-methyl-1H-imidazol-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): 1.4767307
• LogD (pH = 7.4): 1.4774625
• Log P: 1.4774718
• 摩尔折射率: 99.8014 cm^3
• 极化性: 39.052742 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 1.26
• LOG S: -3.05
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2