(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 509370
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nc2n(n1)cccn2)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)6-9-23-14-5-4-13(16(23)25)10-22(11-14)17(26)15-20-18-19-7-3-8-24(18)21-15/h3,6-8,13-14H,4-5,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: KTGOWNYTRMCXQK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4530728
• LogD (pH = 7.4): 1.4530731
• Log P: 1.4530731
• Molar Refractivity: 108.8005 cm^3
• Polarizability: 36.02473 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.39
• LOG S: -2.12
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 3