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

• ChemBase ID: 351096
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c26-18-10-20-19(27)15-8-13(11-24(15)18)22-17-9-14(12-4-2-1-3-5-12)23-16-6-7-21-25(16)17/h1-7,9,13,15,22H,8,10-11H2,(H,20,27)/t13-,15+/m1/s1
• InChIKey: XJRWUDZKAUCGFQ-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,8aS)-7-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (7R,8aS)-7-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (7R,8aS)-7-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.060648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24982032
• LogD (pH = 7.4): 0.24977571
• Log P: 0.24986024
• Molar Refractivity: 108.8315 cm^3
• Polarizability: 38.326263 Å^3
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.9
• LOG S: -2.38
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 3