6-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 768656
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c12c(cnn1cc(cn2)CN1C[C@H]2N(C[C@@H](C1)CC2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C16H21N5O2/c1-19-6-11-2-3-13(19)10-20(7-11)8-12-4-17-15-14(16(22)23)5-18-21(15)9-12/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H,22,23)/t11-,13-/m0/s1
• InChIKey: MGMQRJKIRAFHOB-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 6-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 6-{[(1R*,5S*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.45336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5657718
• LogD (pH = 7.4): -2.0770109
• Log P: -2.0797958
• Molar Refractivity: 97.444 cm^3
• Polarizability: 32.914352 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.9
• LOG S: -0.73
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 3