(3S,4R)-4-phenyl-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 327769
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(c(C(=O)N3C[C@H]([C@@H](C3)c3ccccc3)C(=O)O)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ccccc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H22N4O3/c1-12-9-15(18-13(2)23-24(3)19(18)22-12)20(26)25-10-16(17(11-25)21(27)28)14-7-5-4-6-8-14/h4-9,16-17H,10-11H2,1-3H3,(H,27,28)/t16-,17+/m0/s1
• InChIKey: JBNPCNQOCKBKBH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-phenyl-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-phenyl-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-phenyl-1-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.056873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.04601308
• LogD (pH = 7.4): -1.7147261
• Log P: 1.4137324
• Molar Refractivity: 115.3331 cm^3
• Polarizability: 39.80491 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.17
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3