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

• ChemBase编号: 342267
• 分子式: C20H27ClN2O6
• 平均质量: 426.89118
• 单一同位素质量: 426.15576427
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(c(c1Cl)OC)OC)OC
• InChI: InChI=1S/C20H27ClN2O6/c1-26-15-6-5-13(17(21)18(15)27-2)12-22-9-7-20(8-10-22)14(19(25)28-3)11-16(24)23(20)29-4/h5-6,14H,7-12H2,1-4H3
• InChIKey: FBIHWBWRDXQNLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.51579225
• LogD (pH = 7.4): 1.0292222
• Log P: 1.2834659
• 摩尔折射率: 107.0443 cm^3
• 极化性: 42.19887 Å^3
• 极化表面积: 77.54 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: 7
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.75
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 7