1,3-dimethyl-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 330945
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c12c(N3C[C@H]4C(=O)N([C@@H](C3)CC4)CCC)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1c(cnc2c1c(C)nn2C)C(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-4-7-24-13-6-5-12(18(24)25)9-23(10-13)16-14(19(26)27)8-20-17-15(16)11(2)21-22(17)3/h8,12-13H,4-7,9-10H2,1-3H3,(H,26,27)/t12-,13+/m0/s1
• InChIKey: BLMMTPBDTDFYRP-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1,3-dimethyl-4-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3994412
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.03084096
• LogD (pH = 7.4): -1.7865968
• Log P: 1.1037704
• Molar Refractivity: 112.1784 cm^3
• Polarizability: 38.280994 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -3.3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 4