(1S,5R)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 587396
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n1c(occ1CN1C[C@@H]2C(=O)N[C@H](C1)CCC2)c1ccccc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c22-17-14-7-4-8-15(19-17)10-21(9-14)11-16-12-23-18(20-16)13-5-2-1-3-6-13/h1-3,5-6,12,14-15H,4,7-11H2,(H,19,22)/t14-,15+/m1/s1
• InChIKey: MVKLPYFHQJSDFG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.944859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24216348
• LogD (pH = 7.4): 1.4637847
• Log P: 1.9413384
• Molar Refractivity: 97.1385 cm^3
• Polarizability: 34.431416 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.52
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3