(3S,7S,8aS)-7-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 822913
• Molecular Formular: C20H23FN4O2S
• Molecular Mass: 402.4856232
• Monoisotopic Mass: 402.15257522
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccc(cc1)F)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2S/c1-2-3-15-20(27)25-10-14(8-17(25)19(26)24-15)22-9-18-23-16(11-28-18)12-4-6-13(21)7-5-12/h4-7,11,14-15,17,22H,2-3,8-10H2,1H3,(H,24,26)/t14-,15-,17-/m0/s1
• InChIKey: TWRFPGSADDNMCU-ZOBUZTSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3-propyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3-propylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.093766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10882979
• LogD (pH = 7.4): 1.6854484
• Log P: 1.9769295
• Molar Refractivity: 103.2875 cm^3
• Polarizability: 41.471306 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -2.72
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4