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

• ChemBase ID: 584417
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(c(C(=O)N3C[C@H]([C@@H](C3)c3cnccc3)C(=O)O)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2cccnc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C20H21N5O3/c1-11-7-14(17-12(2)23-24(3)18(17)22-11)19(26)25-9-15(16(10-25)20(27)28)13-5-4-6-21-8-13/h4-8,15-16H,9-10H2,1-3H3,(H,27,28)/t15-,16+/m0/s1
• InChIKey: QOPAJPNYGDVICL-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7534354
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3622413
• LogD (pH = 7.4): -2.9422698
• Log P: -0.76491886
• Molar Refractivity: 113.1762 cm^3
• Polarizability: 38.92702 Å^3
• Polar Surface Area: 101.21 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: -0.07
• LOG S: -1.92
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3