(1R,2R,6S,7S)-4-[3-(2-methoxyphenyl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 825431
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C22H23NO3/c1-25-19-8-3-2-7-16(19)14-5-4-6-15(11-14)22(24)23-12-17-18(13-23)21-10-9-20(17)26-21/h2-8,11,17-18,20-21H,9-10,12-13H2,1H3/t17-,18+,20+,21-
• InChIKey: QHVFKUCGNQUKHK-NZXJAIKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[3-(2-methoxyphenyl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[3-(2-methoxyphenyl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2'-methoxy-3-biphenylyl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7933266
• LogD (pH = 7.4): 2.7933269
• Log P: 2.7933269
• Molar Refractivity: 100.0445 cm^3
• Polarizability: 39.872433 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.8
• LOG S: -3.29
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3