(2R,3R,6R)-5-[(3-fluoropyridin-2-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 865140
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1ncccc1F
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncccc1F
• InChI: InChI=1S/C22H26FN3O/c1-27-17-6-4-15(5-7-17)18-13-26(14-20-19(23)3-2-10-24-20)21-16-8-11-25(12-9-16)22(18)21/h2-7,10,16,18,21-22H,8-9,11-14H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: YHEOIHNODOPDSU-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-[(3-fluoropyridin-2-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-[(3-fluoropyridin-2-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(3-fluoropyridin-2-yl)methyl]-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48016015
• LogD (pH = 7.4): 1.2109025
• Log P: 2.7004511
• Molar Refractivity: 103.6495 cm^3
• Polarizability: 40.390617 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -2.7
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4