3-[(2R,3R,6R)-5-(quinoxalin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 817839
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)c1nc2c(nc1)cccc2
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-17-5-3-4-16(12-17)18-14-27(22-15-8-10-26(11-9-15)23(18)22)21-13-24-19-6-1-2-7-20(19)25-21/h1-7,12-13,15,18,22-23,28H,8-11,14H2/t18-,22+,23+/m0/s1
• InChIKey: OESAEVXFTXJPFY-CDNPAEQRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.03336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6634214
• LogD (pH = 7.4): 2.3879263
• Log P: 3.441092
• Molar Refractivity: 109.2217 cm^3
• Polarizability: 43.252827 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -2.42
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2