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

• ChemBase ID: 376926
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c4c(non4)ccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C21H22N4O2/c26-21-17-9-10-18(25(21)11-15-5-2-1-3-6-15)14-24(13-17)12-16-7-4-8-19-20(16)23-27-22-19/h1-8,17-18H,9-14H2/t17-,18+/m0/s1
• InChIKey: LRXKCANJHGDFGO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27053785
• LogD (pH = 7.4): 2.035711
• Log P: 2.746808
• Molar Refractivity: 102.8348 cm^3
• Polarizability: 40.413666 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -4.18
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4