(2S,4R)-4-amino-N-ethyl-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 836464
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 321.12594587
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@H](C2)N)n2c(nc1C)scc2
• Canonical SMILES: Cc1nc2n(c1C(=O)N1C[C@@H](C[C@H]1C(=O)NCC)N)ccs2
• InChI: InChI=1S/C14H19N5O2S/c1-3-16-12(20)10-6-9(15)7-19(10)13(21)11-8(2)17-14-18(11)4-5-22-14/h4-5,9-10H,3,6-7,15H2,1-2H3,(H,16,20)/t9-,10+/m1/s1
• InChIKey: LVQPSORLCLQXDV-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.183135
• LogD (pH = 7.4): -2.9802518
• Log P: -1.2426865
• Molar Refractivity: 94.667 cm^3
• Polarizability: 31.566872 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -2.85
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3