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

• ChemBase编号: 343933
• 分子式: C21H29ClN2O6
• 平均质量: 440.91776
• 单一同位素质量: 440.17141434
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(c(c1Cl)OC)OC)C(=O)OC
• InChI: InChI=1S/C21H29ClN2O6/c1-5-30-24-17(25)12-15(20(26)29-4)21(24)8-10-23(11-9-21)13-14-6-7-16(27-2)19(28-3)18(14)22/h6-7,15H,5,8-13H2,1-4H3
• InChIKey: DNGPXGXVXBORSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15898415
• LogD (pH = 7.4): 1.3860302
• Log P: 1.6402738
• 摩尔折射率: 111.7929 cm^3
• 极化性: 44.027824 Å^3
• 极化表面积: 77.54 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: 7
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.31
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 8