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

• ChemBase ID: 427896
• 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)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H25F2N3O/c22-13-5-12(6-14(23)7-13)17-10-26(21(27)18-15-8-24-9-16(15)18)19-11-1-3-25(4-2-11)20(17)19/h5-7,11,15-20,24H,1-4,8-10H2/t15-,16+,17-,18+,19-,20-/m1/s1
• InChIKey: GIBFXZJXNAETDE-WMDIELAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(3,5-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-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7693202
• LogD (pH = 7.4): -2.1437352
• Log P: 1.1201063
• Molar Refractivity: 98.111 cm^3
• Polarizability: 37.922405 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: 1.88
• LOG S: -3.53
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2