7-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 333191
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H23N3O2/c23-18-8-20-16-6-5-13(7-17(16)21-18)19(24)22-9-14-11-1-2-12(4-3-11)15(14)10-22/h5-7,11-12,14-15,20H,1-4,8-10H2,(H,21,23)/t11-,12+,14-,15+
• InChIKey: FQPGEWCXIUECRF-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-3,4-dihydro-2(1H)-quinoxalinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3545223
• LogD (pH = 7.4): 1.3545212
• Log P: 1.3545226
• Molar Refractivity: 94.6065 cm^3
• Polarizability: 34.68835 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.72
• LOG S: -3.04
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1