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

• ChemBase编号: 492122
• 分子式: C20H26N2O6
• 平均质量: 390.43024
• 单一同位素质量: 390.17908656
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)COc1ccc(cc1)C)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)COc1ccc(cc1)C)C(=O)OC
• InChI: InChI=1S/C20H26N2O6/c1-14-4-6-15(7-5-14)28-13-18(24)21-10-8-20(9-11-21)16(19(25)26-2)12-17(23)22(20)27-3/h4-7,16H,8-13H2,1-3H3
• InChIKey: QZMPNGQQMFDJKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.583206
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52750987
• LogD (pH = 7.4): 0.52750987
• Log P: 0.52750987
• 摩尔折射率: 99.975 cm^3
• 极化性: 39.211864 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.03
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6