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

• ChemBase编号: 719247
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc3c(c(c1)C)ccc(c3)SC)CC2
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H23N3O3S/c1-12-9-17(21-16-10-13(27-2)3-4-14(12)16)23-7-5-20(6-8-23)15(19(25)26)11-18(24)22-20/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: GEFFBKUXDDYAOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0495734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64166147
• LogD (pH = 7.4): -0.38085222
• Log P: 0.6892723
• 摩尔折射率: 106.2179 cm^3
• 极化性: 41.55747 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.34
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3