(7R,8aS)-7-[(6-ethylpyrimidin-4-yl)amino]-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 752750
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)Nc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C14H19N5O2/c1-3-9-5-12(16-8-15-9)17-10-4-11-14(21)18(2)7-13(20)19(11)6-10/h5,8,10-11H,3-4,6-7H2,1-2H3,(H,15,16,17)/t10-,11+/m1/s1
• InChIKey: GRNGOJCFLYONBB-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,8aS)-7-[(6-ethylpyrimidin-4-yl)amino]-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (7R,8aS)-7-[(6-ethylpyrimidin-4-yl)amino]-2-methyl-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (7R,8aS)-7-[(6-ethylpyrimidin-4-yl)amino]-2-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.678026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3410133
• LogD (pH = 7.4): -0.8382926
• Log P: -0.82570404
• Molar Refractivity: 78.1913 cm^3
• Polarizability: 29.033787 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.8
• LOG S: -1.94
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3