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

• ChemBase ID: 791419
• Molecular Formular: C22H23ClN4O3
• Molecular Mass: 426.89602
• Monoisotopic Mass: 426.1458683
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C22H23ClN4O3/c1-13-16(23)8-5-9-17(13)26-22(30)24-15-11-19-20(28)25-18(21(29)27(19)12-15)10-14-6-3-2-4-7-14/h2-9,15,18-19H,10-12H2,1H3,(H,25,28)(H2,24,26,30)/t15-,18+,19-/m0/s1
• InChIKey: MEAVIESLCUPLJS-IPELMVKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.627734
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4453833
• LogD (pH = 7.4): 2.4451585
• Log P: 2.4453862
• Molar Refractivity: 114.2999 cm^3
• Polarizability: 43.459442 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.94
• LOG S: -3.26
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4