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

• ChemBase编号: 823328
• 分子式: C26H30N2O6
• 平均质量: 466.5262
• 单一同位素质量: 466.21038669
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H30N2O6/c1-32-16-17-34-28-23(29)18-22(25(31)33-2)26(28)12-14-27(15-13-26)24(30)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,22H,12-18H2,1-2H3
• InChIKey: FOFNMAHKGXQZEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.863644
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.951609
• LogD (pH = 7.4): 1.9516093
• Log P: 1.9516093
• 摩尔折射率: 125.8219 cm^3
• 极化性: 49.95063 Å^3
• 极化表面积: 85.38 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: 1.71
• LOG S: -4.06
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 8