3-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 793254
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CN3C(=O)OCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CN1CCOC1=O
• InChI: InChI=1S/C18H26N4O4/c1-12-16(13(2)26-19-12)10-20-7-14-3-4-15(9-20)22(8-14)17(23)11-21-5-6-25-18(21)24/h14-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: TZTZKFPAYDTJPF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-(2-{(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.338829
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5033667
• LogD (pH = 7.4): -0.7622396
• Log P: -0.17962144
• Molar Refractivity: 95.2814 cm^3
• Polarizability: 36.315086 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.39
• LOG S: -2.18
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 4