8-(7-chloroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 730952
• 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(c1c3c(cc(cc3)Cl)ncc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccnc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C19H20ClN3O3/c1-22-17(24)11-14(18(25)26)19(22)5-8-23(9-6-19)16-4-7-21-15-10-12(20)2-3-13(15)16/h2-4,7,10,14H,5-6,8-9,11H2,1H3,(H,25,26)
• InChIKey: KAQJCZLPIWZNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(7-chloroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(7-chloroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(7-chloroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1434727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07203785
• LogD (pH = 7.4): -0.33816946
• Log P: 0.046311527
• 摩尔折射率: 97.8058 cm^3
• 极化性: 38.636833 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: 2.33
• LOG S: -3.92
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2