(1S,5R)-6-(3-methyl-1,2-oxazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 611310
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-16-12-20(26-22-16)21(25)24-14-18-9-10-19(24)15-23(13-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,12,18-19H,5,8-11,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: LWHHLUYKFPIZRH-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methyl-1,2-oxazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-methyl-1,2-oxazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-methylisoxazol-5-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4705491
• LogD (pH = 7.4): 1.2316866
• Log P: 2.5620637
• Molar Refractivity: 102.6809 cm^3
• Polarizability: 38.916924 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.29
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5