1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-hydroxyethan-1-one

• ChemBase ID: 510098
• Molecular Formular: C17H20F2N2O2
• Molecular Mass: 322.3497064
• Monoisotopic Mass: 322.14928433
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H20F2N2O2/c18-12-5-11(6-13(19)7-12)14-8-21(15(23)9-22)16-10-1-3-20(4-2-10)17(14)16/h5-7,10,14,16-17,22H,1-4,8-9H2/t14-,16-,17-/m1/s1
• InChIKey: KYMYUAKNFWBSAT-DJIMGWMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-hydroxyethanone
• Synonyms: 2-[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7714608
• LogD (pH = 7.4): 0.6498483
• Log P: 0.82219803
• Molar Refractivity: 81.4426 cm^3
• Polarizability: 31.167297 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -2.91
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2