5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-sulfonyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 582519
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1)c1cc2[nH]c(=O)oc2cc1
• Canonical SMILES: O=c1oc2c([nH]1)cc(cc2)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H20N2O4S/c20-17-18-15-7-12(5-6-16(15)23-17)24(21,22)19-8-13-10-1-2-11(4-3-10)14(13)9-19/h5-7,10-11,13-14H,1-4,8-9H2,(H,18,20)/t10-,11+,13-,14+
• InChIKey: APAIOSIBLZMNFI-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-sulfonyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-sulfonyl]-3H-1,3-benzoxazol-2-one
• Synonyms: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylsulfonyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.30953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0564125
• LogD (pH = 7.4): 2.0514266
• Log P: 2.0564764
• Molar Refractivity: 89.3945 cm^3
• Polarizability: 34.871906 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.05
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 1