1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methoxyhexan-1-one

• ChemBase ID: 630246
• Molecular Formular: C22H31FN2O2
• Molecular Mass: 374.4921432
• Monoisotopic Mass: 374.23695646
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H31FN2O2/c1-27-14-4-2-3-5-20(26)25-15-19(16-6-8-18(23)9-7-16)22-21(25)17-10-12-24(22)13-11-17/h6-9,17,19,21-22H,2-5,10-15H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: AVDIFRXOROTYEL-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methoxyhexan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methoxyhexan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(6-methoxyhexanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13631213
• LogD (pH = 7.4): 1.9099702
• Log P: 2.737434
• Molar Refractivity: 104.6338 cm^3
• Polarizability: 40.68782 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -4.54
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7