3-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 744698
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H23N3O4/c1-2-9-21-14-8-7-13(18(21)24)10-20(11-14)17(23)12-22-15-5-3-4-6-16(15)26-19(22)25/h3-6,13-14H,2,7-12H2,1H3/t13-,14+/m0/s1
• InChIKey: BGPLFGNBVYMERD-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-oxo-2-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170683
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9510853
• LogD (pH = 7.4): 0.9510856
• Log P: 0.9510856
• Molar Refractivity: 93.8976 cm^3
• Polarizability: 36.41598 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.62
• LOG S: -3.19
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 4