methyl 1-ethoxy-2-oxo-8-(4-oxo-4-phenylbutanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 486170
• 分子式: C22H28N2O6
• 平均质量: 416.46752
• 单一同位素质量: 416.19473663
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)CCC(=O)c1ccccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)CCC(=O)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C22H28N2O6/c1-3-30-24-20(27)15-17(21(28)29-2)22(24)11-13-23(14-12-22)19(26)10-9-18(25)16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: HSCREROJJWWAGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.966864
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43309456
• LogD (pH = 7.4): 0.43309465
• Log P: 0.43309465
• 摩尔折射率: 108.4307 cm^3
• 极化性: 42.333015 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.57
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 8