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

• ChemBase ID: 740438
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)CC(=O)Nc1sc(nn1)CCC
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1C[C@@H](C[C@H]1C(=O)OC)O
• InChI: InChI=1S/C13H20N4O4S/c1-3-4-11-15-16-13(22-11)14-10(19)7-17-6-8(18)5-9(17)12(20)21-2/h8-9,18H,3-7H2,1-2H3,(H,14,16,19)/t8-,9+/m1/s1
• InChIKey: WCMAEBAKQWUTMY-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.302189
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.08249985
• LogD (pH = 7.4): -0.07674367
• Log P: -0.07614649
• Molar Refractivity: 82.281 cm^3
• Polarizability: 30.990355 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.7
• LOG S: -2.19
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 7