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

• ChemBase编号: 740460
• 分子式: C17H20Cl2N2O3
• 平均质量: 371.2583
• 单一同位素质量: 370.08509787
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C17H20Cl2N2O3/c1-20-15(22)9-12(16(23)24)17(20)4-6-21(7-5-17)10-11-2-3-13(18)14(19)8-11/h2-3,8,12H,4-7,9-10H2,1H3,(H,23,24)
• InChIKey: JRNUCXHJAKAASM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.7439754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77023435
• LogD (pH = 7.4): -1.0245965
• Log P: -0.7769958
• 摩尔折射率: 92.8034 cm^3
• 极化性: 36.223873 Å^3
• 极化表面积: 60.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.95
• 极化表面积: 60.85 Å^2