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

• ChemBase ID: 538308
• Molecular Formular: C12H20N4OS
• Molecular Mass: 268.3784
• Monoisotopic Mass: 268.13578228
• SMILES: N1([C@H](C(=O)NCc2nc(cs2)CC)C[C@@H](C1)N)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1nc(cs1)CC)N
• InChI: InChI=1S/C12H20N4OS/c1-3-9-7-18-11(15-9)5-14-12(17)10-4-8(13)6-16(10)2/h7-8,10H,3-6,13H2,1-2H3,(H,14,17)/t8-,10-/m0/s1
• InChIKey: QOZBDCDLTWUQIF-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.141302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.295166
• LogD (pH = 7.4): -2.202756
• Log P: -0.26360106
• Molar Refractivity: 71.4197 cm^3
• Polarizability: 28.145061 Å^3
• Polar Surface Area: 71.25 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: 0.33
• LOG S: -2.75
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4