(1S,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 320116
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1onc(c1)CC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(c1)CC
• InChI: InChI=1S/C21H29N3O2/c1-3-18-10-21(26-22-18)15-24-13-17-4-7-19(24)14-23(12-17)11-16-5-8-20(25-2)9-6-16/h5-6,8-10,17,19H,3-4,7,11-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: PZVRYMHWSUHPFC-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-ethyl-5-isoxazolyl)methyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26853323
• LogD (pH = 7.4): 1.8792585
• Log P: 3.0151026
• Molar Refractivity: 104.0859 cm^3
• Polarizability: 40.189312 Å^3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -2.78
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 6