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

• ChemBase ID: 856577
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCn1c(=O)oc2c1cccc2)C
• Canonical SMILES: O=c1oc2c(n1CCN1C[C@H]3CC[C@@H]1CN(C3)S(=O)(=O)C)cccc2
• InChI: InChI=1S/C17H23N3O4S/c1-25(22,23)19-11-13-6-7-14(12-19)18(10-13)8-9-20-15-4-2-3-5-16(15)24-17(20)21/h2-5,13-14H,6-12H2,1H3/t13-,14-/m1/s1
• InChIKey: BOCMBOHHNDTYDP-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3673836
• LogD (pH = 7.4): 0.13336442
• Log P: 0.35347608
• Molar Refractivity: 93.1429 cm^3
• Polarizability: 37.153976 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -2.39
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 3