(1R,5S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 416162
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C(=O)(N1C[C@@H]2CC[C@H]1CNC2)Nc1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C18H26N4O2/c1-21(2)17(23)9-14-5-3-4-6-16(14)20-18(24)22-12-13-7-8-15(22)11-19-10-13/h3-6,13,15,19H,7-12H2,1-2H3,(H,20,24)/t13-,15+/m1/s1
• InChIKey: GURKTVZRTHXWRF-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1R,5S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1R*,5S*)-N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.007925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.330609
• LogD (pH = 7.4): -0.7705413
• Log P: 0.6370784
• Molar Refractivity: 94.8911 cm^3
• Polarizability: 36.03579 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.04
• LOG S: -2.88
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3