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

• ChemBase ID: 816389
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)c1nc2c(nc1)cccc2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C24H24N4O2/c1-2-4-19-18(3-1)25-12-22(26-19)28-13-17(16-5-6-20-21(11-16)30-14-29-20)24-23(28)15-7-9-27(24)10-8-15/h1-6,11-12,15,17,23-24H,7-10,13-14H2/t17-,23+,24+/m0/s1
• InChIKey: LAVOBQBJCGOKPR-PKKBDPGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.713896
• LogD (pH = 7.4): 2.4705732
• Log P: 3.5617917
• Molar Refractivity: 113.0077 cm^3
• Polarizability: 45.088375 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.05
• LOG S: -3.72
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2