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

• ChemBase编号: 325930
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(CC2)Cc1ccc(cc1)CC
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)CC)OCc1ccccc1
• InChI: InChI=1S/C26H32N2O4/c1-3-20-9-11-21(12-10-20)18-27-15-13-26(14-16-27)23(25(30)31-2)17-24(29)28(26)32-19-22-7-5-4-6-8-22/h4-12,23H,3,13-19H2,1-2H3
• InChIKey: YARGYGQXTYPOAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85395694
• LogD (pH = 7.4): 2.614588
• Log P: 3.6772268
• 摩尔折射率: 123.5679 cm^3
• 极化性: 48.353626 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.75
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8