3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,6-dichlorophenyl)urea

• ChemBase ID: 314899
• Molecular Formular: C16H18Cl2N4O3
• Molecular Mass: 385.24512
• Monoisotopic Mass: 384.07559582
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(Cl)cccc1Cl)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H18Cl2N4O3/c1-2-11-15(24)22-7-8(6-12(22)14(23)20-11)19-16(25)21-13-9(17)4-3-5-10(13)18/h3-5,8,11-12H,2,6-7H2,1H3,(H,20,23)(H2,19,21,25)/t8-,11-,12-/m0/s1
• InChIKey: RJWFITUSUBGONG-UWJYBYFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,6-dichlorophenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,6-dichlorophenyl)urea
• Synonyms: N-(2,6-dichlorophenyl)-N'-[(3S,7S,8aS)-3-ethyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.402175
• LogD (pH = 7.4): 1.3997849
• Log P: 1.4022055
• Molar Refractivity: 93.9685 cm^3
• Polarizability: 35.977524 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.600394

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.81
• LOG S: -2.68
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2