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

• ChemBase ID: 838274
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: C(=O)(N1C[C@@H]2CC[C@H]1CNC2)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1C[C@H]2CNC[C@@H]1CC2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H19N3O3/c19-15(18-8-10-1-3-12(18)7-16-6-10)17-11-2-4-13-14(5-11)21-9-20-13/h2,4-5,10,12,16H,1,3,6-9H2,(H,17,19)/t10-,12+/m1/s1
• InChIKey: XYEYRWDQBXFHLZ-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.451871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9855337
• LogD (pH = 7.4): -0.4254656
• Log P: 0.982154
• Molar Refractivity: 77.7348 cm^3
• Polarizability: 29.951042 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.52
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 1