(1R,5S)-N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 606538
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: C(=O)(N1C[C@@H]2CC[C@H]1CNC2)Nc1cc(n2nnnc2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2C[C@H]3CNC[C@@H]2CC3)cc(c1)n1cnnn1
• InChI: InChI=1S/C16H21N7O2/c1-25-15-5-12(4-14(6-15)23-10-18-20-21-23)19-16(24)22-9-11-2-3-13(22)8-17-7-11/h4-6,10-11,13,17H,2-3,7-9H2,1H3,(H,19,24)/t11-,13+/m1/s1
• InChIKey: BBGAJSUCIVOSFS-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1R,5S)-N-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1R*,5S*)-N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.782285
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9666712
• LogD (pH = 7.4): -2.1017838
• Log P: 0.23867364
• Molar Refractivity: 95.366 cm^3
• Polarizability: 35.34476 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.5
• LOG S: -2.13
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 3