(7R,8aS)-7-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 494946
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](Nc1c3c(nc(cc3C)C)ncn1)C2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H20N6O2/c1-9-4-10(2)20-15-14(9)16(19-8-18-15)21-11-5-12-17(25)22(3)7-13(24)23(12)6-11/h4,8,11-12H,5-7H2,1-3H3,(H,18,19,20,21)/t11-,12+/m1/s1
• InChIKey: VEIADKPYHPHHSP-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,8aS)-7-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (7R,8aS)-7-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-2-methyl-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (7R,8aS)-7-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]-2-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.304337
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.54051405
• LogD (pH = 7.4): -0.5302912
• Log P: -0.53015924
• Molar Refractivity: 94.0997 cm^3
• Polarizability: 34.877827 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.26
• LOG S: -1.92
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 2