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

• ChemBase ID: 657798
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)OC)C[C@H](C1)CC2
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C15H23N3O3/c1-10-14(11(2)21-16-10)9-17-6-12-4-5-13(8-17)18(7-12)15(19)20-3/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: YBKCRAGIVCBTBY-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 0.79
• LOG S: -1.01
• Polar Surface Area: 58.81 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.527329
• LogD (pH = 7.4): 0.22780389
• Log P: 0.87351066
• Molar Refractivity: 79.5502 cm^3
• Polarizability: 30.261662 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3