2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethan-1-one

• ChemBase ID: 564690
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1nn(c(c1)N)CC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C13H21N5O/c1-9-6-12(14)17(16-9)8-13(19)18-10-2-3-11(18)7-15-5-4-10/h6,10-11,15H,2-5,7-8,14H2,1H3/t10-,11+/m1/s1
• InChIKey: ACIGKYPGXJYAST-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone
• Synonyms: 1-{2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9895604
• LogD (pH = 7.4): -2.3697128
• Log P: -1.0394031
• Molar Refractivity: 83.709 cm^3
• Polarizability: 27.899994 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.55
• LOG S: -1.96
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 2