4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 614377
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2OC)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)S(=O)(=O)N
• InChI: InChI=1S/C16H21N3O5S/c1-18-11-4-3-10(15(18)20)8-19(9-11)16(21)13-7-12(25(17,22)23)5-6-14(13)24-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,17,22,23)/t10-,11+/m0/s1
• InChIKey: MULRVEPSWHJSIC-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
• Synonyms: 4-methoxy-3-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.231242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5227398
• LogD (pH = 7.4): -0.5232995
• Log P: -0.5227325
• Molar Refractivity: 91.0956 cm^3
• Polarizability: 35.566616 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -2.47
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 3