(1S,5R)-6-(1-methyl-1H-pyrazole-4-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 518225
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C18H21N5O2/c1-21-11-15(8-20-21)18(25)23-10-13-2-3-16(23)12-22(9-13)17(24)14-4-6-19-7-5-14/h4-8,11,13,16H,2-3,9-10,12H2,1H3/t13-,16+/m0/s1
• InChIKey: KKXLEGPCUFDMIK-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1-methyl-1H-pyrazole-4-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1-methylpyrazole-4-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-isonicotinoyl-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.023163201
• LogD (pH = 7.4): -0.020335816
• Log P: -0.020299623
• Molar Refractivity: 104.4895 cm^3
• Polarizability: 34.739017 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.65
• LOG S: -1.58
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 2