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

• ChemBase ID: 744592
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)Nc1cc(c2occc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccco1)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C19H20N4O4/c1-22-11-17(24)23-10-14(9-15(23)18(22)25)21-19(26)20-13-5-2-4-12(8-13)16-6-3-7-27-16/h2-8,14-15H,9-11H2,1H3,(H2,20,21,26)/t14-,15-/m0/s1
• InChIKey: YSBQXVJRQHMGAU-GJZGRUSLSA-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-(furan-2-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-(furan-2-yl)phenyl]urea
• Synonyms: N-[3-(2-furyl)phenyl]-N'-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.307452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.033977572
• LogD (pH = 7.4): 0.033977073
• Log P: 0.033977583
• Molar Refractivity: 97.7648 cm^3
• Polarizability: 38.033943 Å^3
• Polar Surface Area: 94.89 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: 0.23
• LOG S: -3.39
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 3