dimethyl({[(1R,5S,6S)-3-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase ID: 400546
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN1C[C@@H]2[C@@H]([C@H]2CN(C)C)C1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1c(nc2n1cccc2)c1ccccc1)C
• InChI: InChI=1S/C22H26N4/c1-24(2)12-17-18-13-25(14-19(17)18)15-20-22(16-8-4-3-5-9-16)23-21-10-6-7-11-26(20)21/h3-11,17-19H,12-15H2,1-2H3/t17-,18-,19+
• InChIKey: SZBYBVBZWVAAFV-LDLYASANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(1R,5S,6S)-3-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[(1R,5S,6S)-3-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-{(1R*,5S*,6r)-3-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-3-azabicyclo[3.1.0]hex-6-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.279046
• LogD (pH = 7.4): -1.6938158
• Log P: 2.5185122
• Molar Refractivity: 107.3289 cm^3
• Polarizability: 42.501686 Å^3
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -2.94
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 5