(2S,4S)-4-amino-1-(2-benzyl-1,3-thiazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 490487
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: N1(C(=O)c2nc(sc2)Cc2ccccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1csc(n1)Cc1ccccc1)N
• InChI: InChI=1S/C17H20N4O2S/c1-19-16(22)14-8-12(18)9-21(14)17(23)13-10-24-15(20-13)7-11-5-3-2-4-6-11/h2-6,10,12,14H,7-9,18H2,1H3,(H,19,22)/t12-,14-/m0/s1
• InChIKey: VQAICFQEFGVQQQ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2-benzyl-1,3-thiazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2-benzyl-1,3-thiazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.743976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4084597
• LogD (pH = 7.4): -1.2063743
• Log P: 0.531177
• Molar Refractivity: 91.994 cm^3
• Polarizability: 35.390175 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.15
• LOG S: -2.04
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4