(1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 446620
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-21-9-8-15(11-18(21)24)19(25)22-12-16-5-6-17(13-22)23(20(16)26)10-7-14(2)3/h7-9,11,16-17H,4-6,10,12-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: XGBZRNKMDDSMAI-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7917235
• LogD (pH = 7.4): 0.7917251
• Log P: 0.79172516
• Molar Refractivity: 101.9683 cm^3
• Polarizability: 38.29184 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.06
• LOG S: -2.71
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 4