methyl (2S,4S)-1-methyl-4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase ID: 379185
• Molecular Formular: C12H19N5O3S
• Molecular Mass: 313.37596
• Monoisotopic Mass: 313.12086049
• SMILES: n1c([nH]nc1C)SCC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H19N5O3S/c1-7-13-12(16-15-7)21-6-10(18)14-8-4-9(11(19)20-3)17(2)5-8/h8-9H,4-6H2,1-3H3,(H,14,18)(H,13,15,16)/t8-,9-/m0/s1
• InChIKey: IFYBEXCYAYGDKE-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-methyl-4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-methyl-4-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-1-methyl-4-({[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.309518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46813127
• LogD (pH = 7.4): -0.19072856
• Log P: -0.13547866
• Molar Refractivity: 79.9119 cm^3
• Polarizability: 30.54086 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.28
• LOG S: -3.04
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6