8-[(6,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 728042
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1[nH]c3c(c(=O)c1)cc(cc3C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1cc(=O)c2c([nH]1)c(C)cc(c2)C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-12-7-13(2)19-15(8-12)17(25)9-14(22-19)11-24-5-3-21(4-6-24)16(20(27)28)10-18(26)23-21/h7-9,16H,3-6,10-11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)
• InChIKey: CGUJPYJJPACSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(6,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.861068
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2979136
• LogD (pH = 7.4): -1.4430639
• Log P: -1.2976913
• 摩尔折射率: 107.8871 cm^3
• 极化性: 39.834957 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 2.6
• LOG S: -4.22
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3