methyl (2S,4R)-4-hydroxy-1-({4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate

• ChemBase ID: 346717
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: c1(sc(nn1)C)NC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@H](C2)O)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(=O)Nc1nnc(s1)C)O
• InChI: InChI=1S/C17H20N4O4S/c1-10-19-20-17(26-10)18-15(23)12-5-3-11(4-6-12)8-21-9-13(22)7-14(21)16(24)25-2/h3-6,13-14,22H,7-9H2,1-2H3,(H,18,20,23)/t13-,14+/m1/s1
• InChIKey: KGVRITWMZQZNMO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-hydroxy-1-({4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-hydroxy-1-({4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-hydroxy-1-(4-{[(5-methyl-1,3,4-thiadiazol-2-yl)amino]carbonyl}benzyl)pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69961
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.11472163
• LogD (pH = 7.4): 0.6546443
• Log P: 0.6828217
• Molar Refractivity: 98.8373 cm^3
• Polarizability: 36.796947 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.69
• LOG S: -2.53
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 6