(1R,2R,6S,7S)-N-[2-(benzyloxy)phenyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase ID: 625256
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)Nc2c(OCc3ccccc3)cccc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-22(24-12-16-17(13-24)20-11-10-19(16)27-20)23-18-8-4-5-9-21(18)26-14-15-6-2-1-3-7-15/h1-9,16-17,19-20H,10-14H2,(H,23,25)/t16-,17+,19+,20-
• InChIKey: ZZKMPOVJBBBXAO-KJWXAFIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-N-[2-(benzyloxy)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC Traditional name: (1R,2R,6S,7S)-N-[2-(benzyloxy)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• Synonyms: (1R*,2R*,6S*,7S*)-N-[2-(benzyloxy)phenyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.866469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.924099
• LogD (pH = 7.4): 2.9240851
• Log P: 2.9240992
• Molar Refractivity: 103.9822 cm^3
• Polarizability: 39.84793 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.91
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4