1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-phenylbutan-1-one

• ChemBase ID: 598507
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CCCc1ccccc1
• InChI: InChI=1S/C18H23NO2/c20-18(8-4-7-13-5-2-1-3-6-13)19-11-14-15(12-19)17-10-9-16(14)21-17/h1-3,5-6,14-17H,4,7-12H2/t14-,15+,16+,17-
• InChIKey: SXZRBVPQBQQKPI-ZYGGUILKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1730752
• LogD (pH = 7.4): 2.1730754
• Log P: 2.1730754
• Molar Refractivity: 81.6985 cm^3
• Polarizability: 32.139874 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.29
• LOG S: -3.24
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4