(2R,3R,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 845008
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)[C@H]2[C@H]3[C@@H]2CNC3)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C22H29N3O2/c1-27-15-4-2-13(3-5-15)18-12-25(22(26)19-16-10-23-11-17(16)19)20-14-6-8-24(9-7-14)21(18)20/h2-5,14,16-21,23H,6-12H2,1H3/t16-,17+,18-,19+,20+,21+/m0/s1
• InChIKey: NYTNLRIJWVAZNM-HQZYFCCVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.207605
• LogD (pH = 7.4): -3.2655418
• Log P: 0.6770312
• Molar Refractivity: 104.1414 cm^3
• Polarizability: 41.08497 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.29
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3