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

• ChemBase编号: 536396
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc3c(cc1CO)cccc3C)CC2
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C21H25N3O4/c1-13-4-3-5-14-10-15(12-25)19(22-18(13)14)24-8-6-21(7-9-24)16(20(27)28)11-17(26)23(21)2/h3-5,10,16,25H,6-9,11-12H2,1-2H3,(H,27,28)
• InChIKey: OPNWMTZOKZGYIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.08919
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23593971
• LogD (pH = 7.4): -1.6890321
• Log P: -0.063711815
• 摩尔折射率: 105.1716 cm^3
• 极化性: 40.97871 Å^3
• 极化表面积: 93.97 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: 2
• Log P: -0.23
• LOG S: -3.11
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3