(3S,4R)-4-(2-methoxyphenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 509638
• Molecular Formular: C18H17N5O4
• Molecular Mass: 367.35868
• Monoisotopic Mass: 367.12805405
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nc2n(n1)cccn2
• InChI: InChI=1S/C18H17N5O4/c1-27-14-6-3-2-5-11(14)12-9-22(10-13(12)17(25)26)16(24)15-20-18-19-7-4-8-23(18)21-15/h2-8,12-13H,9-10H2,1H3,(H,25,26)/t12-,13+/m0/s1
• InChIKey: JDOCKHALOOSHAX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.554058
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.47566018
• LogD (pH = 7.4): -1.9335828
• Log P: 1.4654485
• Molar Refractivity: 106.7943 cm^3
• Polarizability: 35.574528 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.14
• LOG S: -3.31
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 4