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

• ChemBase编号: 444494
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc3c(Cl)cccc3cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C19H20ClN3O3/c1-22-16(24)11-13(18(25)26)19(22)7-9-23(10-8-19)15-6-5-12-3-2-4-14(20)17(12)21-15/h2-6,13H,7-11H2,1H3,(H,25,26)
• InChIKey: GWGQICTURIMLCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8709552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8579158
• LogD (pH = 7.4): -0.83050394
• Log P: 1.6129533
• 摩尔折射率: 98.1193 cm^3
• 极化性: 38.659657 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.56
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2