(1R,5S)-3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 381778
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12n(ncc1CN1C[C@@H]3C(=O)N[C@H](C1)CC3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C16H21N5O/c1-10-5-11(2)21-15(18-10)13(6-17-21)8-20-7-12-3-4-14(9-20)19-16(12)22/h5-6,12,14H,3-4,7-9H2,1-2H3,(H,19,22)/t12-,14+/m1/s1
• InChIKey: MOOMMEDTCTVGJG-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7744236
• LogD (pH = 7.4): -0.054436814
• Log P: 0.45929456
• Molar Refractivity: 94.7055 cm^3
• Polarizability: 31.928513 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -2.29
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2