methyl 1-(2-methoxyethoxy)-8-[3-(methylsulfanyl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 498735
• 分子式: C17H30N2O5S
• 平均质量: 374.4955
• 单一同位素质量: 374.18754307
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(CC2)CCCSC
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)CCCSC)C(=O)OC
• InChI: InChI=1S/C17H30N2O5S/c1-22-10-11-24-19-15(20)13-14(16(21)23-2)17(19)5-8-18(9-6-17)7-4-12-25-3/h14H,4-13H2,1-3H3
• InChIKey: SLDIZAXVZZLMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethoxy)-8-[3-(methylsulfanyl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethoxy)-8-[3-(methylsulfanyl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(2-methoxyethoxy)-8-[3-(methylthio)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863665
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9412258
• LogD (pH = 7.4): -1.3233594
• Log P: 0.2315514
• 摩尔折射率: 97.5813 cm^3
• 极化性: 38.58888 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.68
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 10