3-{2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 655990
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H19N3O3/c20-15-9-11-5-6-12(10-17-15)18(11)7-8-19-13-3-1-2-4-14(13)22-16(19)21/h1-4,11-12H,5-10H2,(H,17,20)/t11-,12+/m1/s1
• InChIKey: MCAZOVRJCONUSN-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0476086
• LogD (pH = 7.4): -0.27802247
• Log P: 0.6998734
• Molar Refractivity: 79.8145 cm^3
• Polarizability: 31.183308 Å^3
• Polar Surface Area: 61.88 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: 0.85
• LOG S: -2.13
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3