(1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 850804
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c4c(ncc3)cccc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C23H22N4O2/c28-22-16-8-9-18(27(22)14-17-5-3-4-11-24-17)15-26(13-16)23(29)20-10-12-25-21-7-2-1-6-19(20)21/h1-7,10-12,16,18H,8-9,13-15H2/t16-,18+/m0/s1
• InChIKey: QTHYHFFZTPNACQ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(4-quinolinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.7563379
• LogD (pH = 7.4): 1.7745975
• Log P: 1.7748352
• Molar Refractivity: 108.3293 cm^3
• Polarizability: 42.957615 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.46
• LOG S: -1.11
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4