methyl (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

• ChemBase ID: 539242
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)OC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C15H21N3O4/c1-9-13(10(2)22-16-9)8-18-12-5-4-11(14(18)19)6-17(7-12)15(20)21-3/h11-12H,4-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: SJDZXWAZXMYXMB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• IUPAC Traditional name: methyl (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• Synonyms: methyl (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21393207
• LogD (pH = 7.4): 0.21397416
• Log P: 0.2139747
• Molar Refractivity: 79.2234 cm^3
• Polarizability: 30.015806 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.55
• LOG S: -1.91
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3