2-oxo-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 592081
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ccncc1)C(=O)O
• InChI: InChI=1S/C15H17N3O4/c19-12-9-11(14(21)22)15(17-12)3-7-18(8-4-15)13(20)10-1-5-16-6-2-10/h1-2,5-6,11H,3-4,7-9H2,(H,17,19)(H,21,22)
• InChIKey: CIBNROHZTNJUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-isonicotinoyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0133538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1575763
• LogD (pH = 7.4): -4.677143
• Log P: -1.9957078
• Molar Refractivity: 76.4693 cm^3
• Polarizability: 29.21565 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.31
• LOG S: -0.75
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2