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

• ChemBase ID: 451797
• Molecular Formular: C16H20N8O2
• Molecular Mass: 356.3824
• Monoisotopic Mass: 356.17092192
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCn3nnnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCn1cnnn1
• InChI: InChI=1S/C16H20N8O2/c25-15(3-6-23-11-19-20-21-23)24-9-12-1-2-13(24)10-22(8-12)16(26)14-7-17-4-5-18-14/h4-5,7,11-13H,1-3,6,8-10H2/t12-,13+/m0/s1
• InChIKey: UKQUKMKBXVCMJU-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-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-(pyrazine-2-carbonyl)-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-pyrazinylcarbonyl)-6-[3-(1H-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.8431033
• LogD (pH = 7.4): -1.8431028
• Log P: -1.8431028
• Molar Refractivity: 104.0616 cm^3
• Polarizability: 34.339764 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.52
• LOG S: -1.81
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4