2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 567757
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: n1(c(nnn1)N)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cn1nnnc1N
• InChI: InChI=1S/C17H23N7O/c18-17-19-20-21-24(17)12-16(25)23-10-14-6-7-15(23)11-22(9-14)8-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H2,18,19,21)/t14-,15+/m0/s1
• InChIKey: PBSCSWTWFMWVBG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 1-{2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.2892
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5596
• LogD (pH = 7.4): -0.8552512
• Log P: 0.46810743
• Molar Refractivity: 107.8926 cm^3
• Polarizability: 35.830185 Å^3
• Polar Surface Area: 93.17 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: 0.53
• LOG S: -2.14
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4