5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 684969
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[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)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C21H22FN5O/c22-17-5-1-14(2-6-17)10-26-11-15-3-7-18(13-26)27(12-15)21(28)16-4-8-19-20(9-16)24-25-23-19/h1-2,4-6,8-9,15,18H,3,7,10-13H2,(H,23,24,25)/t15-,18+/m0/s1
• InChIKey: NHPYADRZRLIQAL-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.305729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7763591
• LogD (pH = 7.4): 2.3973465
• Log P: 2.528901
• Molar Refractivity: 105.6304 cm^3
• Polarizability: 40.64813 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.88
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3