(1S,5R)-6-propyl-3-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 400613
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H22N6O2/c1-2-7-24-15-5-3-14(18(24)26)9-22(10-15)17(25)13-4-6-16(19-8-13)23-11-20-21-12-23/h4,6,8,11-12,14-15H,2-3,5,7,9-10H2,1H3/t14-,15+/m0/s1
• InChIKey: UVIVBUBWLDIUAW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-propyl-3-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-propyl-3-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-propyl-3-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0873271
• LogD (pH = 7.4): 0.08773112
• Log P: 0.08773627
• Molar Refractivity: 108.0683 cm^3
• Polarizability: 36.019855 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.85
• LOG S: -2.37
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4