(3S,4R)-4-(2-methoxyphenyl)-1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 506838
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1n(cnn1)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CSc1nncn1C
• InChI: InChI=1S/C17H20N4O4S/c1-20-10-18-19-17(20)26-9-15(22)21-7-12(13(8-21)16(23)24)11-5-3-4-6-14(11)25-2/h3-6,10,12-13H,7-9H2,1-2H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: LJEWACFDZITYTO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methoxyphenyl)-1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.658453
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4890397
• LogD (pH = 7.4): -2.9637241
• Log P: 0.2334473
• Molar Refractivity: 98.8624 cm^3
• Polarizability: 37.177567 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.48
• LOG S: -3.21
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6