4-methoxy-3-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 330084
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2OC)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2OC)S(=O)(=O)N
• InChI: InChI=1S/C16H22N2O5S/c1-22-14-6-5-12(24(17,20)21)7-13(14)16(19)18-8-10-3-4-11(9-18)15(10)23-2/h5-7,10-11,15H,3-4,8-9H2,1-2H3,(H2,17,20,21)/t10-,11+,15+
• InChIKey: HHJYREFQAWOQLZ-HBYGRHMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-3-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]benzenesulfonamide
• Synonyms: 4-methoxy-3-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.231348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1756978
• LogD (pH = 7.4): 0.17513818
• Log P: 0.17570506
• Molar Refractivity: 89.057 cm^3
• Polarizability: 35.01432 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -3.15
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 4