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

• ChemBase ID: 782239
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H22N6O2/c1-25-10-9-22-15-8-7-13(16(22)24)11-21(12-15)17-18-19-20-23(17)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+/m0/s1
• InChIKey: ODKVGDFHPBBPRC-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5136579
• LogD (pH = 7.4): 1.5136583
• Log P: 1.5136583
• Molar Refractivity: 95.483 cm^3
• Polarizability: 35.673626 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -2.28
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5