(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(6-oxo-1,6-dihydropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 720256
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[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)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)7-8-21-15-5-3-14(18(21)24)10-20(11-15)17(23)13-4-6-16(22)19-9-13/h4,6-7,9,14-15H,3,5,8,10-11H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: OAJXIKVXIHWFJB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(6-oxo-1,6-dihydropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(6-oxo-1H-pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2112363
• LogD (pH = 7.4): 0.21099113
• Log P: 0.21124113
• Molar Refractivity: 92.323 cm^3
• Polarizability: 34.617836 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.18
• LOG S: -3.07
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3