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

• ChemBase ID: 724731
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nnnc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C18H22N6O2/c25-17(8-9-23-13-19-20-21-23)22-11-15-6-7-16(12-22)24(18(15)26)10-14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2/t15-,16+/m0/s1
• InChIKey: AEQLLWVHZGYNSC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.19025981
• LogD (pH = 7.4): 0.19026013
• Log P: 0.19026013
• Molar Refractivity: 108.0915 cm^3
• Polarizability: 36.245045 Å^3
• Polar Surface Area: 84.22 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: 0.64
• LOG S: -2.33
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5