(1R,5R)-N,N-dimethyl-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 513933
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(no3)CC(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H28N4O4S/c1-12(2)7-14-8-16(25-18-14)17(22)21-10-13-5-6-15(21)11-20(9-13)26(23,24)19(3)4/h8,12-13,15H,5-7,9-11H2,1-4H3/t13-,15+/m0/s1
• InChIKey: DDMVRRIWWRJMQQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[(3-isobutylisoxazol-5-yl)carbonyl]-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): 0.24971308
• LogD (pH = 7.4): 0.24971512
• Log P: 0.24971515
• Molar Refractivity: 98.9291 cm^3
• Polarizability: 38.4925 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: -1.1
• LOG S: -2.37
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 3