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

• ChemBase ID: 776887
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(c(N2CC3(N(CC2)C)CCC(=O)NCC3)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C17H23N5O2/c1-21-9-10-22(12-17(21)5-3-15(23)19-8-6-17)14-4-7-20-16(24-2)13(14)11-18/h4,7H,3,5-6,8-10,12H2,1-2H3,(H,19,23)
• InChIKey: TYXLUWRRZACZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149217
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2849345
• LogD (pH = 7.4): -0.5113114
• Log P: 0.29598057
• Molar Refractivity: 91.5922 cm^3
• Polarizability: 34.63606 Å^3
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -2.59
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 2