2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxylic acid

• ChemBase ID: 848055
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)c(C(=O)O)cccn1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1ncccc1C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-19-9-10-20(14-12(15(22)23)3-2-7-18-14)11-16(19)5-4-13(21)17-8-6-16/h2-3,7H,4-6,8-11H2,1H3,(H,17,21)(H,22,23)
• InChIKey: NOEZTXMVKVPUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxylic acid
• Synonyms: 2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2212772
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6715672
• LogD (pH = 7.4): -2.4890175
• Log P: -2.4770246
• Molar Refractivity: 86.6636 cm^3
• Polarizability: 32.634148 Å^3
• Polar Surface Area: 85.77 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: -0.71
• LOG S: -2.23
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 2