8-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 777075
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-4-27-17-11-14(5-6-16(17)26-3)13-22-9-7-20(8-10-22)15(19(24)25)12-18(23)21(20)2/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,24,25)
• InChIKey: VWRBEOYYDDZXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-ethoxy-4-methoxybenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7657528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9869051
• LogD (pH = 7.4): -2.039819
• Log P: -1.9841957
• 摩尔折射率: 100.8688 cm^3
• 极化性: 39.284367 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6