(2R,3R,6R)-3-(4-fluorophenyl)-5-(quinoxaline-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 762823
• Molecular Formular: C24H23FN4O
• Molecular Mass: 402.4640232
• Monoisotopic Mass: 402.1855896
• SMILES: N1(C(=O)c2c3nccnc3ccc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C24H23FN4O/c25-17-6-4-15(5-7-17)19-14-29(22-16-8-12-28(13-9-16)23(19)22)24(30)18-2-1-3-20-21(18)27-11-10-26-20/h1-7,10-11,16,19,22-23H,8-9,12-14H2/t19-,22+,23+/m0/s1
• InChIKey: RRLVXAKNUFUJJB-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(quinoxaline-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(quinoxaline-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-(quinoxalin-5-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13451667
• LogD (pH = 7.4): 1.9054673
• Log P: 2.6767511
• Molar Refractivity: 111.5869 cm^3
• Polarizability: 44.048973 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: 1.33
• LOG S: -3.27
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2