1-(4-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethoxy}phenyl)propan-1-one

• ChemBase ID: 834284
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)C(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H25NO3/c1-2-19(22)13-5-7-16(8-6-13)24-12-20(23)21-10-17-14-3-4-15(9-14)18(17)11-21/h5-8,14-15,17-18H,2-4,9-12H2,1H3/t14-,15+,17-,18+
• InChIKey: HUNYQJOVTZNAGF-LVYXFOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethoxy}phenyl)propan-1-one
• IUPAC Traditional name: 1-(4-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethoxy}phenyl)propan-1-one
• Synonyms: 1-(4-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethoxy}phenyl)-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.395128
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.419049
• LogD (pH = 7.4): 2.419049
• Log P: 2.419049
• Molar Refractivity: 91.8291 cm^3
• Polarizability: 35.8594 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -4.19
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5