7-cyclohexyl-2-[2-(methylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 440853
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C17H28N2O2S/c1-22-12-15(20)18-11-9-17(13-18)8-5-10-19(16(17)21)14-6-3-2-4-7-14/h14H,2-13H2,1H3
• InChIKey: FROAQKGENWRPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[2-(methylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[2-(methylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(methylthio)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.781816
• LogD (pH = 7.4): 1.781818
• Log P: 1.781818
• 摩尔折射率: 90.3666 cm^3
• 极化性: 35.3403 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.7
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3