8-(2,6-dimethoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 620221
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c(OC)cccc1OC)CC2
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)OC
• InChI: InChI=1S/C19H24N2O6/c1-20-15(22)11-12(18(24)25)19(20)7-9-21(10-8-19)17(23)16-13(26-2)5-4-6-14(16)27-3/h4-6,12H,7-11H2,1-3H3,(H,24,25)
• InChIKey: VIJAZUJOUDRGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(2,6-dimethoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2,6-dimethoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5499887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2045598
• LogD (pH = 7.4): -3.6208296
• Log P: -0.2609802
• 摩尔折射率: 96.4493 cm^3
• 极化性: 36.995308 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.31
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 4