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

• ChemBase ID: 384750
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)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)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-15(2)9-10-25-19-8-7-17(22(25)27)13-24(14-19)21(26)18-11-16-5-3-4-6-20(16)23-12-18/h3-6,9,11-12,17,19H,7-8,10,13-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: WIXGMNUNIWNMEF-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(quinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(quinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(3-quinolinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5464613
• LogD (pH = 7.4): 2.5477917
• Log P: 2.5478086
• Molar Refractivity: 105.514 cm^3
• Polarizability: 41.39375 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -4.11
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3