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

• ChemBase ID: 536160
• Molecular Formular: C19H24F2N2O
• Molecular Mass: 334.4034664
• Monoisotopic Mass: 334.18566984
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C(C)C
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C(C)C
• InChI: InChI=1S/C19H24F2N2O/c1-11(2)19(24)23-10-14(13-4-3-5-15(20)16(13)21)18-17(23)12-6-8-22(18)9-7-12/h3-5,11-12,14,17-18H,6-10H2,1-2H3/t14-,17-,18-/m1/s1
• InChIKey: KFUCJSHOUWELQI-ZTFGCOKTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.259928
• LogD (pH = 7.4): 2.7003903
• Log P: 2.8829682
• Molar Refractivity: 88.9418 cm^3
• Polarizability: 34.158623 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.14
• LOG S: -4.32
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2