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

• ChemBase ID: 726994
• Molecular Formular: C15H23N3O5S
• Molecular Mass: 357.42522
• Monoisotopic Mass: 357.13584185
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3oc(cc3)CO)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N3O5S/c1-16(2)24(21,22)17-7-11-3-4-12(9-17)18(8-11)15(20)14-6-5-13(10-19)23-14/h5-6,11-12,19H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: UAHYQZMABUIFBD-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[5-(hydroxymethyl)furan-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[5-(hydroxymethyl)furan-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[5-(hydroxymethyl)-2-furoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3854285
• LogD (pH = 7.4): -1.3854274
• Log P: -1.3854271
• Molar Refractivity: 88.3259 cm^3
• Polarizability: 34.58717 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.84
• LOG S: -1.54
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2