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

• ChemBase ID: 682028
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)Nc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cccn1)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C18H20N6O3/c1-22-11-16(25)23-10-13(9-15(23)17(22)26)21-18(27)20-12-4-2-5-14(8-12)24-7-3-6-19-24/h2-8,13,15H,9-11H2,1H3,(H2,20,21,27)/t13-,15-/m0/s1
• InChIKey: HNJAFKQQKKMGQM-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.587733
• LogD (pH = 7.4): -0.5876771
• Log P: -0.5876759
• Molar Refractivity: 98.5994 cm^3
• Polarizability: 37.319317 Å^3
• Polar Surface Area: 99.57 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: -0.94
• LOG S: -2.39
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 3