3-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,5-dimethylphenyl)urea

• ChemBase ID: 650687
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(cc(c1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-14-8-15(2)10-17(9-14)24-23(30)25-18-12-20-21(28)26-19(22(29)27(20)13-18)11-16-6-4-3-5-7-16/h3-10,18-20H,11-13H2,1-2H3,(H,26,28)(H2,24,25,30)/t18-,19+,20-/m0/s1
• InChIKey: YWABNOLRYWSWHT-ZCNNSNEGSA-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-(3,5-dimethylphenyl)urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,5-dimethylphenyl)urea
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(3,5-dimethylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.046863
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3547618
• LogD (pH = 7.4): 2.3546762
• Log P: 2.3547628
• Molar Refractivity: 114.5363 cm^3
• Polarizability: 43.32573 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: 2.99
• LOG S: -3.35
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4