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

• ChemBase编号: 451233
• 分子式: C27H32N2O6
• 平均质量: 480.55278
• 单一同位素质量: 480.22603675
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)Cc1ccc(c3ccccc3)cc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)Cc1ccc(cc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C27H32N2O6/c1-33-16-17-35-29-25(31)19-23(26(32)34-2)27(29)12-14-28(15-13-27)24(30)18-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-11,23H,12-19H2,1-2H3
• InChIKey: HSHVGXNQYHTVPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.863646
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9317745
• LogD (pH = 7.4): 1.9317746
• Log P: 1.9317746
• 摩尔折射率: 129.8733 cm^3
• 极化性: 52.00247 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -5.11
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9