(1R,5S,8S)-N-(6-chloropyridin-3-yl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 861707
• Molecular Formular: C14H18ClN3O2
• Molecular Mass: 295.76462
• Monoisotopic Mass: 295.10875451
• SMILES: N1(C(=O)Nc2cnc(Cl)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(nc1)Cl
• InChI: InChI=1S/C14H18ClN3O2/c1-20-13-9-2-3-10(13)8-18(7-9)14(19)17-11-4-5-12(15)16-6-11/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,19)/t9-,10+,13+
• InChIKey: BYTIIUUBUGXWAM-IWIIMEHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-N-(6-chloropyridin-3-yl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-N-(6-chloropyridin-3-yl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-N-(6-chloropyridin-3-yl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.11683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3874171
• LogD (pH = 7.4): 1.3874116
• Log P: 1.3874195
• Molar Refractivity: 78.6064 cm^3
• Polarizability: 29.553139 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -2.67
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2