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

• ChemBase编号: 765331
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc3c(cc1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C19H21N3O3/c1-21-17(23)12-14(18(24)25)19(21)8-10-22(11-9-19)16-7-6-13-4-2-3-5-15(13)20-16/h2-7,14H,8-12H2,1H3,(H,24,25)
• InChIKey: DOVDVBGMVYZIPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2166815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.016054893
• LogD (pH = 7.4): -1.3256108
• Log P: 0.072866194
• 摩尔折射率: 93.3145 cm^3
• 极化性: 36.751278 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: 0.5
• LOG S: -2.1
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2