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

• ChemBase编号: 355633
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1c(C)cccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccccc1C)OCc1ccccc1
• InChI: InChI=1S/C25H30N2O4/c1-19-8-6-7-11-21(19)17-26-14-12-25(13-15-26)22(24(29)30-2)16-23(28)27(25)31-18-20-9-4-3-5-10-20/h3-11,22H,12-18H2,1-2H3
• InChIKey: MVWPTYBIZPEJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-8-[(2-methylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-8-[(2-methylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-8-(2-methylbenzyl)-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): 0.21777616
• LogD (pH = 7.4): 1.9274409
• Log P: 3.2326581
• 摩尔折射率: 118.9669 cm^3
• 极化性: 46.51325 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -5.19
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7