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

• ChemBase ID: 503919
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)cc(n[nH]1)c1ncccc1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C16H19N5O/c22-16(21-11-4-5-12(21)10-17-8-6-11)15-9-14(19-20-15)13-3-1-2-7-18-13/h1-3,7,9,11-12,17H,4-6,8,10H2,(H,19,20)/t11-,12+/m1/s1
• InChIKey: QPKMSLYVANWRKT-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.071566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1781542
• LogD (pH = 7.4): -0.5934194
• Log P: 0.18645051
• Molar Refractivity: 83.2322 cm^3
• Polarizability: 32.99612 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -1.96
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2