(2R,3R,6R)-3-phenyl-5-(quinoxaline-6-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 863506
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cc2nccnc2cc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C24H24N4O/c29-24(18-6-7-20-21(14-18)26-11-10-25-20)28-15-19(16-4-2-1-3-5-16)23-22(28)17-8-12-27(23)13-9-17/h1-7,10-11,14,17,19,22-23H,8-9,12-13,15H2/t19-,22+,23+/m0/s1
• InChIKey: OHLZSCFDABZEKD-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-phenyl-5-(quinoxaline-6-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-phenyl-5-(quinoxaline-6-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-phenyl-1-(quinoxalin-6-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13002932
• LogD (pH = 7.4): 1.6438674
• Log P: 2.5340493
• Molar Refractivity: 111.3705 cm^3
• Polarizability: 44.42487 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.79
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2