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

• ChemBase ID: 355075
• 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)Nc1cc(c(cc1)C)Cl)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C22H23ClN4O3/c1-13-7-8-15(10-17(13)23)24-22(30)25-16-11-19-20(28)26-18(21(29)27(19)12-16)9-14-5-3-2-4-6-14/h2-8,10,16,18-19H,9,11-12H2,1H3,(H,26,28)(H2,24,25,30)/t16-,18+,19-/m0/s1
• InChIKey: RYCMHJPYAJWJDO-UHOSZYNNSA-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-4-methylphenyl)urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-4-methylphenyl)urea
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(3-chloro-4-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.697587
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4453838
• LogD (pH = 7.4): 2.4451923
• Log P: 2.4453862
• Molar Refractivity: 114.2999 cm^3
• Polarizability: 43.45896 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: 3.5
• LOG S: -3.38
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4