(1R,5S,8S)-N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 652779
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: N1(C(=O)Nc2ccc(SCc3occc3)cc2)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C20H24N2O3S/c1-24-19-14-4-5-15(19)12-22(11-14)20(23)21-16-6-8-18(9-7-16)26-13-17-3-2-10-25-17/h2-3,6-10,14-15,19H,4-5,11-13H2,1H3,(H,21,23)/t14-,15+,19+
• InChIKey: XRORMZFVBMOFTE-QWHZDKJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-N-{4-[(2-furylmethyl)thio]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.426322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9341216
• LogD (pH = 7.4): 2.9341211
• Log P: 2.9341216
• Molar Refractivity: 104.8628 cm^3
• Polarizability: 39.81564 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.76
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5