methyl (2S,4S)-4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-amido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 558841
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: c1(c(nc(s1)NCC)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)OC)C)C
• InChI: InChI=1S/C14H22N4O3S/c1-5-15-14-16-8(2)11(22-14)12(19)17-9-6-10(13(20)21-4)18(3)7-9/h9-10H,5-7H2,1-4H3,(H,15,16)(H,17,19)/t9-,10-/m0/s1
• InChIKey: JMHILPGGYXRZDQ-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.430566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.04150897
• LogD (pH = 7.4): 0.28255236
• Log P: 0.28668067
• Molar Refractivity: 85.2175 cm^3
• Polarizability: 32.087894 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -2.92
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6