(1R,5R)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 624009
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3c(onc3C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)CCc1c(C)noc1C
• InChI: InChI=1S/C17H28N4O4S/c1-12-16(13(2)25-18-12)7-8-17(22)21-10-14-5-6-15(21)11-20(9-14)26(23,24)19(3)4/h14-15H,5-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: AFBPUTATHHYPGC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47816974
• LogD (pH = 7.4): -0.4781149
• Log P: -0.47811422
• Molar Refractivity: 99.0772 cm^3
• Polarizability: 38.615044 Å^3
• Polar Surface Area: 86.96 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: -0.33
• LOG S: -3.03
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 3