(1R,2S,9R)-11-(quinoxalin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 592480
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: N12[C@H]([C@H]3CN(c4nc5c(nc4)cccc5)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H22N4O/c24-19-7-3-6-17-14-8-13(11-23(17)19)10-22(12-14)18-9-20-15-4-1-2-5-16(15)21-18/h1-2,4-5,9,13-14,17H,3,6-8,10-12H2/t13?,14?,17-/m0/s1
• InChIKey: LIMSGJPUVNNUQI-KVULBXGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-(quinoxalin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-(quinoxalin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (5R,11aS)-3-quinoxalin-2-yldecahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9763235
• LogD (pH = 7.4): 1.9771934
• Log P: 1.9772044
• Molar Refractivity: 91.8407 cm^3
• Polarizability: 36.471985 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.63
• LOG S: -2.09
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1