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

• ChemBase ID: 410477
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](C2)NC(=O)Nc1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Oc1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C20H20N4O4/c25-18-11-21-19(26)16-10-13(12-24(16)18)22-20(27)23-15-8-4-5-9-17(15)28-14-6-2-1-3-7-14/h1-9,13,16H,10-12H2,(H,21,26)(H2,22,23,27)/t13-,16-/m0/s1
• InChIKey: DAWAULDQFCIVLW-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.772821
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6031146
• LogD (pH = 7.4): 0.60295266
• Log P: 0.6031167
• Molar Refractivity: 101.5818 cm^3
• Polarizability: 38.722218 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.08
• LOG S: -3.35
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4