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

• ChemBase编号: 820549
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCOc1c(cc(cc1)C)Cl
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCOc1ccc(cc1Cl)C)C
• InChI: InChI=1S/C19H25ClN2O4/c1-13-3-4-16(15(20)11-13)26-10-9-22-7-5-19(6-8-22)14(18(24)25)12-17(23)21(19)2/h3-4,11,14H,5-10,12H2,1-2H3,(H,24,25)
• InChIKey: SZDIPDUMYGVSJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.796169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.983868
• LogD (pH = 7.4): -1.0684066
• Log P: -0.9819382
• 摩尔折射率: 98.9794 cm^3
• 极化性: 38.599033 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: 2.71
• LOG S: -4.29
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5