3'-(methoxycarbonyl)-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclobutane-1,4'-pyrazolo[3,4-b]pyridine]-3-carboxylic acid

• ChemBase编号: 681983
• 分子式: C12H13N3O5
• 平均质量: 279.24872
• 单一同位素质量: 279.08552053
• SMILES: c12c(NC(=O)CC32CC(C3)C(=O)O)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C1(CC(=O)N2)CC(C1)C(=O)O
• InChI: InChI=1S/C12H13N3O5/c1-20-11(19)8-7-9(15-14-8)13-6(16)4-12(7)2-5(3-12)10(17)18/h5H,2-4H2,1H3,(H,17,18)(H2,13,14,15,16)
• InChIKey: DNHHADCYTOPCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3'-(methoxycarbonyl)-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclobutane-1,4'-pyrazolo[3,4-b]pyridine]-3-carboxylic acid
• IUPAC传统名: 3'-(methoxycarbonyl)-6'-oxo-5',7'-dihydro-1'H-spiro[cyclobutane-1,4'-pyrazolo[3,4-b]pyridine]-3-carboxylic acid
• 别名: 3'-(methoxycarbonyl)-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclobutane-1,4'-pyrazolo[3,4-b]pyridine]-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4961362
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1066713
• LogD (pH = 7.4): -3.581208
• Log P: -0.10992537
• 摩尔折射率: 66.8423 cm^3
• 极化性: 24.956604 Å^3
• 极化表面积: 121.38 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: 3
• Log P: -0.44
• LOG S: -2.17
• 极化表面积: 121.38 Å^2
• 可自由旋转的化学键: 3