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

• ChemBase编号: 552574
• 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)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-3-15-6-4-5-7-17(15)26-13-12-22-10-8-20(9-11-22)16(19(24)25)14-18(23)21(20)2/h4-7,16H,3,8-14H2,1-2H3,(H,24,25)
• InChIKey: MZVZVSNLDLUBKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8247485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1574125
• LogD (pH = 7.4): -1.1767795
• Log P: -1.1530435
• 摩尔折射率: 98.7756 cm^3
• 极化性: 38.513145 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6