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

• ChemBase ID: 402468
• Molecular Formular: C18H24F2N2O2
• Molecular Mass: 338.3921664
• Monoisotopic Mass: 338.18058446
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)CO
• InChI: InChI=1S/C18H24F2N2O2/c19-15-3-1-2-13(16(15)20)14-8-22(12(9-23)10-24)17-11-4-6-21(7-5-11)18(14)17/h1-3,11-12,14,17-18,23-24H,4-10H2/t14-,17-,18-/m1/s1
• InChIKey: QWWZFESVCXINHK-ZTFGCOKTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7378025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.789182
• LogD (pH = 7.4): -0.006202368
• Log P: 1.0921148
• Molar Refractivity: 87.724 cm^3
• Polarizability: 33.82999 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -2.41
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4