(2R,3R,6R)-5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 693896
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H28N4/c1-17-25-21(22-9-5-6-12-28(17)22)16-27-15-20(18-7-3-2-4-8-18)24-23(27)19-10-13-26(24)14-11-19/h2-9,12,19-20,23-24H,10-11,13-16H2,1H3/t20-,23+,24+/m0/s1
• InChIKey: ZMHXEUDQYITHMI-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0751562
• LogD (pH = 7.4): 0.1189154
• Log P: 2.4943175
• Molar Refractivity: 113.8462 cm^3
• Polarizability: 44.57584 Å^3
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -3.31
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 3