methyl (2S,4S)-4-(2-benzyl-1,3-thiazole-4-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 344609
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=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)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O3S/c1-21-10-13(9-15(21)18(23)24-2)19-17(22)14-11-25-16(20-14)8-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: XYQQWEHVOXORDX-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.65165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5186955
• LogD (pH = 7.4): 1.8460143
• Log P: 1.8522899
• Molar Refractivity: 95.2168 cm^3
• Polarizability: 36.79439 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -4.17
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6