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

• ChemBase ID: 379418
• Molecular Formular: C17H22FN7O
• Molecular Mass: 359.4012832
• Monoisotopic Mass: 359.18698658
• SMILES: n1(c(nnn1)N)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C17H22FN7O/c18-14-4-1-12(2-5-14)7-23-8-13-3-6-15(10-23)24(9-13)16(26)11-25-17(19)20-21-22-25/h1-2,4-5,13,15H,3,6-11H2,(H2,19,20,22)/t13-,15+/m0/s1
• InChIKey: STSNFJQSGUVEFP-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 1-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-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): -1.8185141
• LogD (pH = 7.4): -0.0591661
• Log P: 0.6108094
• Molar Refractivity: 108.109 cm^3
• Polarizability: 35.549908 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: 0.58
• LOG S: -2.32
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4