(1R,5S)-N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 383125
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)Nc2cc(n3cccc3)c(cc2)OCC)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C20H24N4O3/c1-2-27-18-8-7-15(11-17(18)23-9-3-4-10-23)22-20(26)24-12-14-5-6-16(13-24)21-19(14)25/h3-4,7-11,14,16H,2,5-6,12-13H2,1H3,(H,21,25)(H,22,26)/t14-,16+/m1/s1
• InChIKey: ZYLUFLZGOFBXEP-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5S)-N-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5S*)-N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.585104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0194118
• LogD (pH = 7.4): 2.0194116
• Log P: 2.0194118
• Molar Refractivity: 113.0033 cm^3
• Polarizability: 39.49173 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -2.52
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4