(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 341661
• Molecular Formular: C20H24F2N2O
• Molecular Mass: 346.4141664
• Monoisotopic Mass: 346.18566984
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C1(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N2O/c1-20(7-8-20)19(25)24-11-14(13-3-2-4-15(21)16(13)22)18-17(24)12-5-9-23(18)10-6-12/h2-4,12,14,17-18H,5-11H2,1H3/t14-,17-,18-/m1/s1
• InChIKey: NPSIJOOYIREHJA-ZTFGCOKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-[(1-methylcyclopropyl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3817391
• LogD (pH = 7.4): 2.8029554
• Log P: 2.9752567
• Molar Refractivity: 91.6406 cm^3
• Polarizability: 35.27465 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: 3.17
• LOG S: -4.43
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2