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

• ChemBase ID: 437807
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCn1nccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)CCn1cccn1
• InChI: InChI=1S/C21H24F2N4O/c22-17-4-1-3-15(19(17)23)16-13-27(18(28)7-12-26-9-2-8-24-26)20-14-5-10-25(11-6-14)21(16)20/h1-4,8-9,14,16,20-21H,5-7,10-13H2/t16-,20-,21-/m1/s1
• InChIKey: RPFMYQZNQRGYQX-MAODMQOUSA-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]-3-(1H-pyrazol-1-yl)propan-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]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: (3S*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32179642
• LogD (pH = 7.4): 1.783914
• Log P: 1.9788938
• Molar Refractivity: 112.8421 cm^3
• Polarizability: 38.743656 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -4.17
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4