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

• ChemBase ID: 629995
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(c(c(cc3)OC)C)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-13-18(23-3)8-6-16(19(13)24-4)11-21-10-15-5-7-17(21)12-20(9-15)14(2)22/h6,8,15,17H,5,7,9-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: GJUGBJDNRREOPB-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5286798
• LogD (pH = 7.4): 1.2040973
• Log P: 1.7568215
• Molar Refractivity: 94.711 cm^3
• Polarizability: 36.81904 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.4
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4