1-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase ID: 626671
• Molecular Formular: C15H17N7O3
• Molecular Mass: 343.34058
• Monoisotopic Mass: 343.13928744
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Nc1c2n(cnn2)ccc1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C15H17N7O3/c1-20-7-12(23)22-6-9(5-11(22)14(20)24)17-15(25)18-10-3-2-4-21-8-16-19-13(10)21/h2-4,8-9,11H,5-7H2,1H3,(H2,17,18,25)/t9-,11+/m1/s1
• InChIKey: CEKOTZVUVWIUHE-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC Traditional name: 1-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• Synonyms: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2
• Log P: -2.37
• LOG S: -0.99
• Polar Surface Area: 111.94 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.074547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8478415
• LogD (pH = 7.4): -2.8477323
• Log P: -2.8476424
• Molar Refractivity: 90.3323 cm^3
• Polarizability: 32.437763 Å^3
• Polar Surface Area: 111.94 Å^2
• Rotatable Bonds: 2