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

• ChemBase ID: 787388
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H20N6O/c1-20-10-13(7-19-20)15(23)22-9-12-3-4-14(22)11-21(8-12)16-17-5-2-6-18-16/h2,5-7,10,12,14H,3-4,8-9,11H2,1H3/t12-,14+/m0/s1
• InChIKey: OEPHIXMOUPYGEY-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.76053196
• LogD (pH = 7.4): 0.76267254
• Log P: 0.7626999
• Molar Refractivity: 98.8135 cm^3
• Polarizability: 32.14769 Å^3
• Polar Surface Area: 67.15 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: 0.25
• LOG S: -3.0
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2