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

• ChemBase编号: 318734
• 分子式: C24H36N2O6
• 平均质量: 448.55244
• 单一同位素质量: 448.25733688
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(c1OC)OC)OCCC(C)C
• InChI: InChI=1S/C24H36N2O6/c1-17(2)9-14-32-26-21(27)15-19(23(28)31-5)24(26)10-12-25(13-11-24)16-18-7-6-8-20(29-3)22(18)30-4/h6-8,17,19H,9-16H2,1-5H3
• InChIKey: XTJUDOMBCFHERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,3-dimethoxybenzyl)-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86857
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.025648372
• LogD (pH = 7.4): 1.7534947
• Log P: 2.2903392
• 摩尔折射率: 120.6617 cm^3
• 极化性: 47.59113 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.9
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 10