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

• ChemBase编号: 494814
• 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(CC2)CCOc1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H28N2O4/c1-14-4-5-16(12-15(14)2)26-11-10-22-8-6-20(7-9-22)17(19(24)25)13-18(23)21(20)3/h4-5,12,17H,6-11,13H2,1-3H3,(H,24,25)
• InChIKey: YVLSUEFCHWNITR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8279402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.089127
• LogD (pH = 7.4): -1.105793
• Log P: -1.0846429
• 摩尔折射率: 99.2158 cm^3
• 极化性: 38.43677 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.07
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5