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

• ChemBase ID: 539575
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3cc(c(c(c3)OC)OC)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)C(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C19H28N2O4/c1-13(22)20-9-14-5-6-16(12-20)21(10-14)11-15-7-17(23-2)19(25-4)18(8-15)24-3/h7-8,14,16H,5-6,9-12H2,1-4H3/t14-,16+/m0/s1
• InChIKey: WBHWMKBEWGPRRX-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.91930586
• LogD (pH = 7.4): 0.7236976
• Log P: 1.0857289
• Molar Refractivity: 96.133 cm^3
• Polarizability: 37.582996 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -2.89
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5