(1S,5R)-3-(pyrimidin-2-yl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 840012
• Molecular Formular: C16H18N10O
• Molecular Mass: 366.38052
• Monoisotopic Mass: 366.16650525
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H18N10O/c27-15(13-6-19-21-14(13)26-10-20-22-23-26)25-8-11-2-3-12(25)9-24(7-11)16-17-4-1-5-18-16/h1,4-6,10-12H,2-3,7-9H2,(H,19,21)/t11-,12+/m0/s1
• InChIKey: PCPNWRQLFUVWBH-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(pyrimidin-2-yl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(pyrimidin-2-yl)-6-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2-pyrimidinyl)-6-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.26873463
• LogD (pH = 7.4): 0.27087712
• Log P: 0.2709057
• Molar Refractivity: 100.8459 cm^3
• Polarizability: 35.15396 Å^3
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.968843

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.73
• LOG S: -2.56
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 3