3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 417956
• Molecular Formular: C16H16N4O5
• Molecular Mass: 344.32204
• Monoisotopic Mass: 344.11206963
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H16N4O5/c21-13-5-17-14(22)12-4-10(6-20(12)13)19-16(24)18-9-1-2-11-8(3-9)7-25-15(11)23/h1-3,10,12H,4-7H2,(H,17,22)(H2,18,19,24)/t10-,12+/m1/s1
• InChIKey: SHUVZANEFPANAO-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 3-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(1-oxo-3H-2-benzofuran-5-yl)urea
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.850244
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3424679
• LogD (pH = 7.4): -1.3426027
• Log P: -1.3424662
• Molar Refractivity: 85.9209 cm^3
• Polarizability: 32.213806 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.69
• LOG S: -0.72
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 2