2-oxo-8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 353508
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)c2NCCCc2ccc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1cccc2c1NCCC2)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c23-15-11-14(18(25)26)19(21-15)6-9-22(10-7-19)17(24)13-5-1-3-12-4-2-8-20-16(12)13/h1,3,5,14,20H,2,4,6-11H2,(H,21,23)(H,25,26)
• InChIKey: PZWSFWRJWMQUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 2-oxo-8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 2-oxo-8-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0664887
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1618905
• LogD (pH = 7.4): -2.770021
• Log P: 0.027070561
• 摩尔折射率: 96.7306 cm^3
• 极化性: 35.927155 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.14
• LOG S: -3.24
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2