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

• ChemBase ID: 529122
• Molecular Formular: C17H21FN2O2
• Molecular Mass: 304.3592432
• Monoisotopic Mass: 304.15870614
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O2/c18-13-3-1-11(2-4-13)14-9-20(10-15(21)22)16-12-5-7-19(8-6-12)17(14)16/h1-4,12,14,16-17H,5-10H2,(H,21,22)/t14-,16+,17+/m0/s1
• InChIKey: BDNSXPXBZQKRBP-USXIJHARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetic acid
• IUPAC Traditional name: [(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetic acid
• Synonyms: [(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5481753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2112583
• LogD (pH = 7.4): -0.9868646
• Log P: -0.9844892
• Molar Refractivity: 81.3374 cm^3
• Polarizability: 31.559477 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -5.28
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3