(1R,5S,8S)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 382853
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: N1(C(=O)Nc2c(Oc3ccc(F)cc3)nccc2)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)Nc1cccnc1Oc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O3/c1-26-18-13-4-5-14(18)12-24(11-13)20(25)23-17-3-2-10-22-19(17)27-16-8-6-15(21)7-9-16/h2-3,6-10,13-14,18H,4-5,11-12H2,1H3,(H,23,25)/t13-,14+,18+
• InChIKey: HILZYRIKRCYTCG-UOIKSKOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-N-[2-(4-fluorophenoxy)pyridin-3-yl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.987554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8006146
• LogD (pH = 7.4): 2.8005373
• Log P: 2.8006444
• Molar Refractivity: 99.511 cm^3
• Polarizability: 37.604855 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.03
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4