(1R,5S,8S)-8-methoxy-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 468020
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)Nc2cc(/C=C/c3ncccc3)ccc2)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)Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-27-21-17-9-10-18(21)15-25(14-17)22(26)24-20-7-4-5-16(13-20)8-11-19-6-2-3-12-23-19/h2-8,11-13,17-18,21H,9-10,14-15H2,1H3,(H,24,26)/b11-8+/t17-,18+,21+
• InChIKey: DUJFVHSMKIXAHV-GMKFXBHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-8-methoxy-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-8-methoxy-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-8-methoxy-N-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0787678
• LogD (pH = 7.4): 3.1359158
• Log P: 3.1367
• Molar Refractivity: 107.748 cm^3
• Polarizability: 40.754543 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.22
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4