(1S,6R)-3-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 676470
• Molecular Formular: C12H16N8O
• Molecular Mass: 288.30844
• Monoisotopic Mass: 288.14470717
• SMILES: c1(c(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)cn[nH]1)n1nnnc1
• Canonical SMILES: O=C(c1cn[nH]c1n1cnnn1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C12H16N8O/c21-12(19-4-3-8-1-2-9(6-19)15-8)10-5-13-16-11(10)20-7-14-17-18-20/h5,7-9,15H,1-4,6H2,(H,13,16)/t8-,9+/m1/s1
• InChIKey: RYXSZIQLKUPWSP-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[3-(1,2,3,4-tetrazol-1-yl)-2H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-{[5-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.227117
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.484745
• LogD (pH = 7.4): -4.1736608
• Log P: -2.0101442
• Molar Refractivity: 77.3076 cm^3
• Polarizability: 27.708076 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.87
• LOG S: -1.87
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 2