(1S,5R)-6-benzyl-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 761377
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C21H22N6O/c28-20-17-11-12-19(26(20)13-16-7-3-1-4-8-16)15-25(14-17)21-22-23-24-27(21)18-9-5-2-6-10-18/h1-10,17,19H,11-15H2/t17-,19+/m0/s1
• InChIKey: YBWXCUKUHGXGIM-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-(1-phenyl-1H-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2851067
• LogD (pH = 7.4): 3.285107
• Log P: 3.285107
• Molar Refractivity: 109.0521 cm^3
• Polarizability: 40.864716 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.95
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4