N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 526449
• Molecular Formular: C11H16FN3OS
• Molecular Mass: 257.3276432
• Monoisotopic Mass: 257.09981137
• SMILES: c1(c(nc(s1)C)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: Cc1nc(sc1C(=O)NC[C@@H]1C[C@@H](CN1)F)C
• InChI: InChI=1S/C11H16FN3OS/c1-6-10(17-7(2)15-6)11(16)14-5-9-3-8(12)4-13-9/h8-9,13H,3-5H2,1-2H3,(H,14,16)/t8-,9-/m0/s1
• InChIKey: HIUVHDRLEQQASH-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.06561
• LogD (pH = 7.4): -1.5457497
• Log P: -0.06221544
• Molar Refractivity: 63.6192 cm^3
• Polarizability: 24.29109 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.09
• LOG S: -2.46
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3