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

• ChemBase ID: 357303
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: N1(C(=O)CCn2nnnc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCn1cnnn1
• InChI: InChI=1S/C15H20N8O/c24-15(3-6-22-11-18-19-20-22)23-9-12-1-2-13(23)10-21(8-12)14-7-16-4-5-17-14/h4-5,7,11-13H,1-3,6,8-10H2/t12-,13+/m0/s1
• InChIKey: REJYFWGGDZNIMV-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.74
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: -0.19

JChem

• Molar Refractivity: 100.3039 cm^3
• Polarizability: 32.582382 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.8245536
• LogD (pH = 7.4): -0.8244455
• Log P: -0.8244441