(1S,5R)-N-(2H-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 551551
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3cc4c(OCO4)cc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O5/c1-24-7-6-21-14-4-2-12(17(21)22)9-20(10-14)18(23)19-13-3-5-15-16(8-13)26-11-25-15/h3,5,8,12,14H,2,4,6-7,9-11H2,1H3,(H,19,23)/t12-,14+/m0/s1
• InChIKey: BHRFSUCPOCLOTQ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2H-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2H-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-N-1,3-benzodioxol-5-yl-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65869033
• LogD (pH = 7.4): 0.65869015
• Log P: 0.6586905
• Molar Refractivity: 93.7462 cm^3
• Polarizability: 35.915752 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.55
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4