3-{2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 827833
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H25N3O4/c1-25-9-8-20-10-14-6-7-15(20)12-21(11-14)18(23)13-22-16-4-2-3-5-17(16)26-19(22)24/h2-5,14-15H,6-13H2,1H3/t14-,15-/m1/s1
• InChIKey: YPOKWZBOAJIQSP-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175208
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.106908
• LogD (pH = 7.4): -0.34184876
• Log P: 0.68431574
• Molar Refractivity: 95.9953 cm^3
• Polarizability: 37.406303 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.28
• LOG S: -2.91
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 5