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

• ChemBase ID: 368974
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: N1(C(=O)c2c(Oc3ccccc3)cccc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1ccccc1Oc1ccccc1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C21H21NO3/c23-21(22-12-16-17(13-22)20-11-10-19(16)25-20)15-8-4-5-9-18(15)24-14-6-2-1-3-7-14/h1-9,16-17,19-20H,10-13H2/t16-,17+,19+,20-
• InChIKey: SFMXHAROGQFCLS-KJWXAFIESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.80406
• LogD (pH = 7.4): 2.80406
• Log P: 2.80406
• Molar Refractivity: 94.6859 cm^3
• Polarizability: 36.725628 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: 2.18
• LOG S: -3.51
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3