1-[(1S,5R)-6-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 392917
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)OC)OC)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H26N2O5/c1-12(22)20-9-13-5-6-14(11-20)21(10-13)19(23)15-7-8-16(24-2)18(26-4)17(15)25-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: KLTHFBXEUXHUHP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.44232425
• LogD (pH = 7.4): 0.44232452
• Log P: 0.44232452
• Molar Refractivity: 96.4621 cm^3
• Polarizability: 37.09943 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -3.21
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4