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

• ChemBase ID: 354804
• Molecular Formular: C12H15N5O3S
• Molecular Mass: 309.3442
• Monoisotopic Mass: 309.08956037
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1nc(sc1)NC)C2
• Canonical SMILES: CNc1scc(n1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C12H15N5O3S/c1-13-12-16-7(5-21-12)10(19)15-6-2-8-11(20)14-3-9(18)17(8)4-6/h5-6,8H,2-4H2,1H3,(H,13,16)(H,14,20)(H,15,19)/t6-,8+/m1/s1
• InChIKey: OTQATFFZEZAWKY-SVRRBLITSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.539531
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7490352
• LogD (pH = 7.4): -1.7493029
• Log P: -1.7490238
• Molar Refractivity: 75.3832 cm^3
• Polarizability: 28.014036 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.13
• LOG S: -2.65
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 3