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

• ChemBase ID: 395115
• Molecular Formular: C11H18N4O2S2
• Molecular Mass: 302.41622
• Monoisotopic Mass: 302.08711784
• SMILES: s1c(nnc1C)SCCCNC(=O)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H18N4O2S2/c1-7-14-15-11(19-7)18-4-2-3-12-10(17)9-5-8(16)6-13-9/h8-9,13,16H,2-6H2,1H3,(H,12,17)/t8-,9+/m1/s1
• InChIKey: DEYBKIMAJZNHTR-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.390229
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9486456
• LogD (pH = 7.4): -2.5711575
• Log P: -0.859625
• Molar Refractivity: 77.1088 cm^3
• Polarizability: 29.535841 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.94
• LOG S: -1.91
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6