(2R,3R,6R)-3-(4-methoxyphenyl)-5-(quinoxalin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 482909
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1nc2c(nc1)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C24H26N4O/c1-29-18-8-6-16(7-9-18)19-15-28(23-17-10-12-27(13-11-17)24(19)23)22-14-25-20-4-2-3-5-21(20)26-22/h2-9,14,17,19,23-24H,10-13,15H2,1H3/t19-,23+,24+/m0/s1
• InChIKey: JLMHXYZVWHRNCB-WUMKDDEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(quinoxalin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(quinoxalin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-quinoxalin-2-yloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6865627
• LogD (pH = 7.4): 2.3581352
• Log P: 3.780887
• Molar Refractivity: 113.704 cm^3
• Polarizability: 45.17193 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -3.66
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3