6-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 450361
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C16H21N3O4S/c1-18-7-11-2-3-12(18)9-19(8-11)24(21,22)13-4-5-15-14(6-13)17-16(20)10-23-15/h4-6,11-12H,2-3,7-10H2,1H3,(H,17,20)/t11-,12-/m1/s1
• InChIKey: UNOFETYFLYZZBO-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.366259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7571027
• LogD (pH = 7.4): -0.12363894
• Log P: 0.22520258
• Molar Refractivity: 90.6479 cm^3
• Polarizability: 35.292454 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.52
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 1