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

• ChemBase ID: 475459
• Molecular Formular: C12H18N4O3S2
• Molecular Mass: 330.42632
• Monoisotopic Mass: 330.08203246
• SMILES: s1c(nnc1C)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)CSc1nnc(s1)C
• InChI: InChI=1S/C12H18N4O3S2/c1-7-14-15-12(21-7)20-6-10(17)13-8-4-9(11(18)19-3)16(2)5-8/h8-9H,4-6H2,1-3H3,(H,13,17)/t8-,9+/m1/s1
• InChIKey: CFYPHOXEHMQKPD-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.466053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75649905
• LogD (pH = 7.4): -0.4361977
• Log P: -0.43011332
• Molar Refractivity: 82.1979 cm^3
• Polarizability: 31.568417 Å^3
• Polar Surface Area: 84.42 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: -0.29
• LOG S: -2.67
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6