(3S,4R)-4-(2-methylphenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 371203
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c2n(nc1CN1C[C@H]([C@H](c3c(C)cccc3)C1)C(=O)O)cccn2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C18H19N5O2/c1-12-5-2-3-6-13(12)14-9-22(10-15(14)17(24)25)11-16-20-18-19-7-4-8-23(18)21-16/h2-8,14-15H,9-11H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: ADBQBOAXHYHMHO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methylphenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methylphenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methylphenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0142515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27416065
• LogD (pH = 7.4): -0.45794752
• Log P: -0.2743461
• Molar Refractivity: 104.893 cm^3
• Polarizability: 35.245426 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -5.22
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 4