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

• ChemBase ID: 734183
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: C(=O)(N1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H24N6O2/c1-2-3-16-15(8-22-23-16)18(26)25-11-13-4-5-14(25)12-24(10-13)19(27)17-9-20-6-7-21-17/h6-9,13-14H,2-5,10-12H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: MQVLWEHWYRAMRI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.443721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30052695
• LogD (pH = 7.4): 0.30063602
• Log P: 0.30067688
• Molar Refractivity: 100.564 cm^3
• Polarizability: 37.550354 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.28
• LOG S: -2.96
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4