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

• ChemBase ID: 529852
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H21N3O5S/c1-26(23,24)18-8-12-6-7-13(10-18)19(9-12)16(21)11-20-14-4-2-3-5-15(14)25-17(20)22/h2-5,12-13H,6-11H2,1H3/t12-,13+/m0/s1
• InChIKey: RKBJNIMGIHVVQC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144023
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5467756
• LogD (pH = 7.4): -0.54677564
• Log P: -0.5467756
• Molar Refractivity: 92.824 cm^3
• Polarizability: 36.905 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -2.85
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 2