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

• ChemBase编号: 535081
• 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)CSc1ccccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)CSc1ccccc1)C(=O)OC
• InChI: InChI=1S/C19H24N2O5S/c1-25-18(24)15-12-16(22)21(26-2)19(15)8-10-20(11-9-19)17(23)13-27-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
• InChIKey: UUSMXFBMXUJVOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.56073
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.488643
• LogD (pH = 7.4): 0.488643
• Log P: 0.488643
• 摩尔折射率: 101.3771 cm^3
• 极化性: 39.791576 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: 1.53
• LOG S: -3.37
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6