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

• ChemBase编号: 330298
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: C12(C(CC(=O)N1OCCC)C(=O)OC)CCN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)Cc1cccc(c1OC)OC)C(=O)OC
• InChI: InChI=1S/C22H32N2O6/c1-5-13-30-24-19(25)14-17(21(26)29-4)22(24)9-11-23(12-10-22)15-16-7-6-8-18(27-2)20(16)28-3/h6-8,17H,5,9-15H2,1-4H3
• InChIKey: STYJQNOMCYIPDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.95

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.86861
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7059394
• LogD (pH = 7.4): 1.021907
• Log P: 1.5587515
• 摩尔折射率: 111.5121 cm^3
• 极化性: 43.920547 Å^3
• 极化表面积: 77.54 Å^2