8-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 341951
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: n1(c2cc(C(=O)N3CCC4(OC(=O)NC4)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C16H18N6O3/c23-14(12-2-5-17-13(8-12)22-10-19-20-11-22)21-6-1-3-16(4-7-21)9-18-15(24)25-16/h2,5,8,10-11H,1,3-4,6-7,9H2,(H,18,24)
• InChIKey: AIWDHQZEKYJOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.703746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63065445
• LogD (pH = 7.4): -0.63034767
• Log P: -0.6303418
• Molar Refractivity: 100.2654 cm^3
• Polarizability: 33.09542 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.32
• LOG S: -1.88
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 2