(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 629336
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)noc(c1)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-9-19(21-26-14)20(24)23-12-16-3-6-17(23)13-22(11-16)10-15-4-7-18(25-2)8-5-15/h4-5,7-9,16-17H,3,6,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZMLKJYYVHFLCGA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22735779
• LogD (pH = 7.4): 1.5324367
• Log P: 2.2052028
• Molar Refractivity: 100.0968 cm^3
• Polarizability: 37.8393 Å^3
• Polar Surface Area: 58.81 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: 0.87
• LOG S: -2.54
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4