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

• ChemBase ID: 423243
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: N1(C(=O)Cn2c(ncc2)c2ccccc2)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)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c23-18(22-10-14-15(11-22)17-7-6-16(14)24-17)12-21-9-8-20-19(21)13-4-2-1-3-5-13/h1-5,8-9,14-17H,6-7,10-12H2/t14-,15+,16+,17-
• InChIKey: ZDSILQMGYIWCKI-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]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(2-phenylimidazol-1-yl)ethanone
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2-phenyl-1H-imidazol-1-yl)acetyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69179213
• LogD (pH = 7.4): 1.2354655
• Log P: 1.2541494
• Molar Refractivity: 100.2266 cm^3
• Polarizability: 35.53403 Å^3
• Polar Surface Area: 47.36 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: 1.09
• LOG S: -2.49
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3