(2S,4S)-4-amino-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 637849
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: N1([C@H](C(=O)NCc2nc(sc2)Cc2ccccc2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H22N4OS/c1-21-10-13(18)8-15(21)17(22)19-9-14-11-23-16(20-14)7-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10,18H2,1H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: SSAKJKIGPPWHLR-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.222298
• LogD (pH = 7.4): -1.0713676
• Log P: 0.8702029
• Molar Refractivity: 91.5147 cm^3
• Polarizability: 35.87678 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.520012

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.1
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5