methyl 1-methoxy-8-[2-(methylsulfanyl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 522228
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)c1c(SC)cccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)c1ccccc1SC)C(=O)OC
• InChI: InChI=1S/C19H24N2O5S/c1-25-18(24)14-12-16(22)21(26-2)19(14)8-10-20(11-9-19)17(23)13-6-4-5-7-15(13)27-3/h4-7,14H,8-12H2,1-3H3
• InChIKey: YRIPJMDBYNGOQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97957635
• LogD (pH = 7.4): 0.97957647
• Log P: 0.97957647
• 摩尔折射率: 102.4011 cm^3
• 极化性: 39.583527 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.69
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5