2-methyl-8-(quinoline-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 695142
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)cc2c(nc1)cccc2
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-22-13-20(11-17(22)19(25)26)6-8-23(9-7-20)18(24)15-10-14-4-2-3-5-16(14)21-12-15/h2-5,10,12,17H,6-9,11,13H2,1H3,(H,25,26)
• InChIKey: HVWXVSSYRIZQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(quinoline-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-(quinoline-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-(3-quinolinylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.91175425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2224953
• LogD (pH = 7.4): -1.2209003
• Log P: -1.2204299
• 摩尔折射率: 97.6166 cm^3
• 极化性: 38.770187 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -4.57
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2