N-[(3,4-dimethoxyphenyl)methyl]-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 317451
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H27N3O4/c1-21-15-6-5-14(19(21)24)10-22(11-15)12-18(23)20-9-13-4-7-16(25-2)17(8-13)26-3/h4,7-8,14-15H,5-6,9-12H2,1-3H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: XUVDAJNSYIEAFK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N-(3,4-dimethoxybenzyl)-2-[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9636911
• LogD (pH = 7.4): -0.24862967
• Log P: 0.25168657
• Molar Refractivity: 97.8753 cm^3
• Polarizability: 38.128357 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.71
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6