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

• ChemBase ID: 688019
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C
• InChI: InChI=1S/C16H19ClN4O3/c1-8-3-4-10(5-12(8)17)19-16(24)20-11-6-13-14(22)18-9(2)15(23)21(13)7-11/h3-5,9,11,13H,6-7H2,1-2H3,(H,18,22)(H2,19,20,24)/t9-,11-,13-/m0/s1
• InChIKey: RVMSKELUVAGTFZ-GAFUQQFSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.649486
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7890571
• LogD (pH = 7.4): 0.7888432
• Log P: 0.7890598
• Molar Refractivity: 89.6809 cm^3
• Polarizability: 33.936058 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.08
• LOG S: -2.27
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2