N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 690836
• Molecular Formular: C14H15N5O3S
• Molecular Mass: 333.3656
• Monoisotopic Mass: 333.08956037
• SMILES: n12c(C(=O)N[C@@H]3C[C@@H]4N(C(=O)CNC4=O)C3)csc1nc(c2)C
• Canonical SMILES: Cc1nc2n(c1)c(cs2)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C14H15N5O3S/c1-7-4-19-10(6-23-14(19)16-7)13(22)17-8-2-9-12(21)15-3-11(20)18(9)5-8/h4,6,8-9H,2-3,5H2,1H3,(H,15,21)(H,17,22)/t8-,9+/m1/s1
• InChIKey: LQYULOKKKALCAS-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.674304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0916674
• LogD (pH = 7.4): -2.0796812
• Log P: -2.0793188
• Molar Refractivity: 92.8031 cm^3
• Polarizability: 30.639988 Å^3
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.97
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 2