methyl 1-(benzyloxy)-8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 326072
• 分子式: C26H31ClN2O6
• 平均质量: 502.98714
• 单一同位素质量: 502.1870644
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(c(c1Cl)OC)OC)OCc1ccccc1
• InChI: InChI=1S/C26H31ClN2O6/c1-32-21-10-9-19(23(27)24(21)33-2)16-28-13-11-26(12-14-28)20(25(31)34-3)15-22(30)29(26)35-17-18-7-5-4-6-8-18/h4-10,20H,11-17H2,1-3H3
• InChIKey: AMEXDQRBDLALQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-8-(2-chloro-3,4-dimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2086812
• LogD (pH = 7.4): 2.7536955
• Log P: 3.0079389
• 摩尔折射率: 131.6569 cm^3
• 极化性: 51.724537 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.82
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9