1-[(1R,5R)-6-[(6-methoxynaphthalen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 649172
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C21H26N2O2/c1-15(24)22-12-17-4-7-20(14-22)23(13-17)11-16-3-5-19-10-21(25-2)8-6-18(19)9-16/h3,5-6,8-10,17,20H,4,7,11-14H2,1-2H3/t17-,20+/m0/s1
• InChIKey: RQEBSWRVJLXURK-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-[(6-methoxynaphthalen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-[(6-methoxynaphthalen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-acetyl-6-[(6-methoxy-2-naphthyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.618586
• LogD (pH = 7.4): 1.0933663
• Log P: 2.3905482
• Molar Refractivity: 99.6568 cm^3
• Polarizability: 40.07122 Å^3
• Polar Surface Area: 32.78 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: 3.05
• LOG S: -4.27
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3