(1R,2R,6S,7S)-4-(quinoxaline-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 663879
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H17N3O2/c21-17(10-2-1-3-13-16(10)19-7-6-18-13)20-8-11-12(9-20)15-5-4-14(11)22-15/h1-3,6-7,11-12,14-15H,4-5,8-9H2/t11-,12+,14+,15-
• InChIKey: PYYOMZSCBCGCLD-IKARSPCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(quinoxaline-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(quinoxaline-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(5-quinoxalinylcarbonyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6296016
• LogD (pH = 7.4): 0.6296053
• Log P: 0.6296053
• Molar Refractivity: 79.8375 cm^3
• Polarizability: 32.129555 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.31
• LOG S: -1.54
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 1