8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 720124
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-13-10-17(26-4)14(2)9-15(13)12-22-7-5-20(6-8-22)16(19(24)25)11-18(23)21(20)3/h9-10,16H,5-8,11-12H2,1-4H3,(H,24,25)
• InChIKey: OJSKFEANGGZCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(4-methoxy-2,5-dimethylbenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8110473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1683002
• LogD (pH = 7.4): -1.1755455
• Log P: -1.1637318
• 摩尔折射率: 99.7394 cm^3
• 极化性: 38.43365 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4