2-[7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 854092
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC2(C(=O)N(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1nc2CCCc2cc1C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C22H31N3O3/c1-21(2,3)13-25-10-5-8-22(20(25)28)9-11-24(14-22)18-16(19(26)27)12-15-6-4-7-17(15)23-18/h12H,4-11,13-14H2,1-3H3,(H,26,27)
• InChIKey: YBIRHVQFZIJKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6671934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4358711
• LogD (pH = 7.4): 1.0945029
• Log P: 1.4413162
• 摩尔折射率: 109.112 cm^3
• 极化性: 41.24477 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.54
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4