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

• ChemBase ID: 734196
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-oxo-1',2',3',5'-tetrahydrospiro[cyclobutane-1,4'-pyrido[3,2-b]indole]-3-carboxylic acid
• IUPAC Traditional name: 2'-oxo-3',5'-dihydro-1'H-spiro[cyclobutane-1,4'-pyrido[3,2-b]indole]-3-carboxylic acid
• Synonyms: 2'-oxo-1',2',3',5'-tetrahydrospiro[cyclobutane-1,4'-pyrido[3,2-b]indole]-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3256702
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.12547942
• LogD (pH = 7.4): -1.618125
• Log P: 1.3260355
• Molar Refractivity: 73.2123 cm^3
• Polarizability: 28.671766 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.64
• LOG S: -1.72
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 1