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

• ChemBase ID: 593208
• Molecular Formular: C22H23ClN4O4
• Molecular Mass: 442.89542
• Monoisotopic Mass: 442.14078292
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(Cl)cc1)COCc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C22H23ClN4O4/c23-15-6-8-16(9-7-15)24-22(30)25-17-10-19-20(28)26-18(21(29)27(19)11-17)13-31-12-14-4-2-1-3-5-14/h1-9,17-19H,10-13H2,(H,26,28)(H2,24,25,30)/t17-,18-,19-/m0/s1
• InChIKey: DSQZLHJGGJNFTR-FHWLQOOXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.638556
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5963253
• LogD (pH = 7.4): 1.5961059
• Log P: 1.5963281
• Molar Refractivity: 115.5472 cm^3
• Polarizability: 44.250977 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.24
• LOG S: -3.67
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6