(1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 783364
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: [C@H]1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)[C@H]2[C@@H]1CNC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O/c24-20(19-17-8-21-9-18(17)19)23-12-15-6-7-16(23)13-22(11-15)10-14-4-2-1-3-5-14/h1-5,15-19,21H,6-13H2/t15-,16+,17-,18+,19+/m0/s1
• InChIKey: YBGBSPQIOUYZOM-ZWJWXYIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.0802794
• LogD (pH = 7.4): -3.162122
• Log P: 1.039403
• Molar Refractivity: 95.114 cm^3
• Polarizability: 37.461414 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: 1.4
• LOG S: -2.77
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3