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

• ChemBase ID: 721747
• Molecular Formular: C18H23F2N3O
• Molecular Mass: 335.3915264
• Monoisotopic Mass: 335.18091881
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H23F2N3O/c1-21-9-16(24)23-10-15(12-6-13(19)8-14(20)7-12)18-17(23)11-2-4-22(18)5-3-11/h6-8,11,15,17-18,21H,2-5,9-10H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: MMAJDISQGKQDFV-CGTJXYLNSA-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-(methylamino)ethan-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-(methylamino)ethanone
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N-methyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2562196
• LogD (pH = 7.4): -0.40244442
• Log P: 1.1478966
• Molar Refractivity: 87.8747 cm^3
• Polarizability: 33.858356 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.25
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3