3-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(6-methoxypyridin-3-yl)urea

• ChemBase ID: 474911
• Molecular Formular: C15H19N5O4
• Molecular Mass: 333.34246
• Monoisotopic Mass: 333.14370411
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C15H19N5O4/c1-19-8-13(21)20-7-10(5-11(20)14(19)22)18-15(23)17-9-3-4-12(24-2)16-6-9/h3-4,6,10-11H,5,7-8H2,1-2H3,(H2,17,18,23)/t10-,11-/m0/s1
• InChIKey: XFRZGEUXBJIPEB-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(6-methoxypyridin-3-yl)urea
• IUPAC Traditional name: 3-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1-(6-methoxypyridin-3-yl)urea
• Synonyms: N-(6-methoxypyridin-3-yl)-N'-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4545163
• LogD (pH = 7.4): -1.4543853
• Log P: -1.4543806
• Molar Refractivity: 84.8575 cm^3
• Polarizability: 31.959122 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.48
• LOG S: -1.68
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3