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

• ChemBase ID: 829008
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)c2nc3c(cc2)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)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-15(2)11-12-25-18-9-7-17(21(25)26)13-24(14-18)22(27)20-10-8-16-5-3-4-6-19(16)23-20/h3-6,8,10-11,17-18H,7,9,12-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: OBGJOGLVYHGTCN-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.87
• Polar Surface Area: 53.51 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9336545
• LogD (pH = 7.4): 2.933659
• Log P: 2.933659
• Molar Refractivity: 105.142 cm^3
• Polarizability: 41.39824 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3