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

• ChemBase ID: 849509
• Molecular Formular: C19H24F2N2O
• Molecular Mass: 334.4034664
• Monoisotopic Mass: 334.18566984
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C(C)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(C)C
• InChI: InChI=1S/C19H24F2N2O/c1-11(2)19(24)23-10-16(13-7-14(20)9-15(21)8-13)18-17(23)12-3-5-22(18)6-4-12/h7-9,11-12,16-18H,3-6,10H2,1-2H3/t16-,17+,18+/m0/s1
• InChIKey: ISYYKZLBGMLUGJ-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-isobutyryloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2329403
• LogD (pH = 7.4): 2.6905775
• Log P: 2.8829682
• Molar Refractivity: 88.9418 cm^3
• Polarizability: 34.16084 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: 3.27
• LOG S: -4.43
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2