(2R,3S,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 691099
• Molecular Formular: C21H25F2N3O
• Molecular Mass: 373.4395064
• Monoisotopic Mass: 373.19656888
• SMILES: N1(C(=O)[C@H]2[C@H]3[C@@H]2CNC3)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H25F2N3O/c22-16-3-1-2-12(18(16)23)15-10-26(21(27)17-13-8-24-9-14(13)17)19-11-4-6-25(7-5-11)20(15)19/h1-3,11,13-15,17,19-20,24H,4-10H2/t13-,14+,15-,17+,19-,20-/m1/s1
• InChIKey: ULTUAHBMNATQSU-NELGOJTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3S*,3aR*,7aR*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-3-(2,3-difluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7423325
• LogD (pH = 7.4): -2.133922
• Log P: 1.1201063
• Molar Refractivity: 98.111 cm^3
• Polarizability: 37.920193 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.42
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2