methyl 1-methoxy-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 625155
• 分子式: C20H26N2O5S
• 平均质量: 406.49584
• 单一同位素质量: 406.15624294
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)Cc1ccc(SC)cc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)Cc1ccc(cc1)SC)C(=O)OC
• InChI: InChI=1S/C20H26N2O5S/c1-26-19(25)16-13-18(24)22(27-2)20(16)8-10-21(11-9-20)17(23)12-14-4-6-15(28-3)7-5-14/h4-7,16H,8-13H2,1-3H3
• InChIKey: VVHMUYXEPBZDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-8-{[4-(methylthio)phenyl]acetyl}-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): 0.95974183
• LogD (pH = 7.4): 0.9597419
• Log P: 0.9597419
• 摩尔折射率: 106.4525 cm^3
• 极化性: 41.618805 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.48
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6