methyl (2S,4S)-4-(4-ethyl-1,2,3-thiadiazole-5-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 827723
• Molecular Formular: C12H18N4O3S
• Molecular Mass: 298.36132
• Monoisotopic Mass: 298.10996146
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)c(nns1)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1snnc1CC
• InChI: InChI=1S/C12H18N4O3S/c1-4-8-10(20-15-14-8)11(17)13-7-5-9(12(18)19-3)16(2)6-7/h7,9H,4-6H2,1-3H3,(H,13,17)/t7-,9-/m0/s1
• InChIKey: XMEOMOXRTIBCJQ-CBAPKCEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(4-ethyl-1,2,3-thiadiazole-5-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(4-ethyl-1,2,3-thiadiazole-5-amido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-{[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.571707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30292243
• LogD (pH = 7.4): 0.40164638
• Log P: 0.40332526
• Molar Refractivity: 74.5183 cm^3
• Polarizability: 28.313288 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -2.96
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5