2'-oxo-1',2',3',5'-tetrahydrospiro[cyclobutane-1,4'-pyrido[3,2-b]indole]-3-carboxylic acid

• ChemBase编号: 734196
• 分子式: C15H14N2O3
• 平均质量: 270.28326
• 单一同位素质量: 270.10044232
• SMILES: c12c(C3(CC(C3)C(=O)O)CC(=O)N1)[nH]c1c2cccc1
• Canonical SMILES: O=C1Nc2c3ccccc3[nH]c2C2(C1)CC(C2)C(=O)O
• InChI: InChI=1S/C15H14N2O3/c18-11-7-15(5-8(6-15)14(19)20)13-12(17-11)9-3-1-2-4-10(9)16-13/h1-4,8,16H,5-7H2,(H,17,18)(H,19,20)
• InChIKey: JBTZFZDNELCMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-oxo-1',2',3',5'-tetrahydrospiro[cyclobutane-1,4'-pyrido[3,2-b]indole]-3-carboxylic acid
• IUPAC传统名: 2'-oxo-3',5'-dihydro-1'H-spiro[cyclobutane-1,4'-pyrido[3,2-b]indole]-3-carboxylic acid
• 别名: 2'-oxo-1',2',3',5'-tetrahydrospiro[cyclobutane-1,4'-pyrido[3,2-b]indole]-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3256702
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.12547942
• LogD (pH = 7.4): -1.618125
• Log P: 1.3260355
• 摩尔折射率: 73.2123 cm^3
• 极化性: 28.671766 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.64
• LOG S: -1.72
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1