(3S,4R)-1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 845140
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: Cc1cc2n(n1)c(=O)cc([nH]2)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-12-5-3-4-6-15(12)16-10-23(11-17(16)20(26)27)9-14-8-19(25)24-18(21-14)7-13(2)22-24/h3-8,16-17,21H,9-11H2,1-2H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: WDWFBPUVVNBXCE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1043184
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8335999
• LogD (pH = 7.4): -0.84210634
• Log P: -0.83289
• Molar Refractivity: 103.7427 cm^3
• Polarizability: 38.374714 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.9
• LOG S: -5.56
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 4