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

• ChemBase ID: 342019
• Molecular Formular: C21H23FN2O3
• Molecular Mass: 370.4173232
• Monoisotopic Mass: 370.16927083
• SMILES: N1(C(=O)Nc2ccc(Oc3ccc(F)cc3)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)Oc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-26-20-14-2-3-15(20)13-24(12-14)21(25)23-17-6-10-19(11-7-17)27-18-8-4-16(22)5-9-18/h4-11,14-15,20H,2-3,12-13H2,1H3,(H,23,25)/t14-,15+,20+
• InChIKey: DPAYGWLKRGUZEQ-QVDMIQRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4238591
• LogD (pH = 7.4): 3.4238591
• Log P: 3.4238591
• Molar Refractivity: 101.3544 cm^3
• Polarizability: 38.468803 Å^3
• Polar Surface Area: 50.8 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: 3.43
• LOG S: -4.83
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4