(1S,5R)-3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 370176
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(no1)C1CCCCC1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c1-20-15-8-7-14(18(20)22)10-21(11-15)12-16-9-17(19-23-16)13-5-3-2-4-6-13/h9,13-15H,2-8,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: RHLUIGGPSBJGJI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(3-cyclohexylisoxazol-5-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31882337
• LogD (pH = 7.4): 1.4505416
• Log P: 2.2017312
• Molar Refractivity: 89.2586 cm^3
• Polarizability: 34.40685 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -3.19
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3