1-[(1R,5R)-6-[(2-methoxy-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 672328
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(cc(cc3)C)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(C)ccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H26N2O2/c1-13-4-6-16(18(8-13)22-3)11-20-10-15-5-7-17(20)12-19(9-15)14(2)21/h4,6,8,15,17H,5,7,9-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: QCTUBVBICUCNBM-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-[(2-methoxy-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-[(2-methoxy-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-acetyl-6-(2-methoxy-4-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5843307
• LogD (pH = 7.4): 1.1831366
• Log P: 1.9144927
• Molar Refractivity: 88.2478 cm^3
• Polarizability: 34.299885 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: 2.28
• LOG S: -3.35
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3