8-(4-carboxyquinolin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 730757
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-22-12-20(11-16(22)19(26)27)6-8-23(9-7-20)17-10-14(18(24)25)13-4-2-3-5-15(13)21-17/h2-5,10,16H,6-9,11-12H2,1H3,(H,24,25)(H,26,27)
• InChIKey: BUYXEVDAJQXYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-carboxyquinolin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-carboxyquinolin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(3-carboxy-2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-4-quinolinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1510131
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2828001
• LogD (pH = 7.4): -3.0317256
• Log P: -0.43346852
• 摩尔折射率: 100.7431 cm^3
• 极化性: 39.40831 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: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -4.83
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3