3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-phenylphenyl)urea

• ChemBase ID: 370034
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1ccccc1)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C20H20N4O3/c25-18-11-21-19(26)17-10-14(12-24(17)18)22-20(27)23-16-9-5-4-8-15(16)13-6-2-1-3-7-13/h1-9,14,17H,10-12H2,(H,21,26)(H2,22,23,27)/t14-,17+/m1/s1
• InChIKey: HKJPXCUASOIAHW-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-phenylphenyl)urea
• IUPAC Traditional name: 3-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-phenylphenyl)urea
• Synonyms: N-biphenyl-2-yl-N'-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.244534
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7500542
• LogD (pH = 7.4): 0.74999976
• Log P: 0.7500549
• Molar Refractivity: 100.4772 cm^3
• Polarizability: 39.295715 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.94
• LOG S: -3.51
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3