7-(2-cyclohexylethyl)-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 468500
• 分子式: C20H34N2O2S
• 平均质量: 366.56116
• 单一同位素质量: 366.23409934
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2=O)CCC1CCCCC1
• InChI: InChI=1S/C20H34N2O2S/c1-25-15-9-18(23)22-14-11-20(16-22)10-5-12-21(19(20)24)13-8-17-6-3-2-4-7-17/h17H,2-16H2,1H3
• InChIKey: YCAOQECOOLKATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-cyclohexylethyl)-2-[3-(methylthio)propanoyl]-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): 2.9080136
• LogD (pH = 7.4): 2.9080143
• Log P: 2.9080143
• 摩尔折射率: 104.3764 cm^3
• 极化性: 40.856453 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5