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

• ChemBase ID: 684699
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)Cc1ccccn1
• InChI: InChI=1S/C22H23F2N3O/c23-18-6-3-5-16(20(18)24)17-13-27(19(28)12-15-4-1-2-9-25-15)21-14-7-10-26(11-8-14)22(17)21/h1-6,9,14,17,21-22H,7-8,10-13H2/t17-,21-,22-/m1/s1
• InChIKey: RVAVZXJPSZEUHP-ZPMCFJSWSA-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-(pyridin-2-yl)ethan-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-(pyridin-2-yl)ethanone
• Synonyms: (3S*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(pyridin-2-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99610585
• LogD (pH = 7.4): 2.458308
• Log P: 2.6419637
• Molar Refractivity: 101.9334 cm^3
• Polarizability: 39.16251 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -2.81
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3