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

• ChemBase ID: 529258
• 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(ccc1)CC)Cc1ccccc1
• Canonical SMILES: CCc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-2-15-9-6-10-17(11-15)24-23(30)25-18-13-20-21(28)26-19(22(29)27(20)14-18)12-16-7-4-3-5-8-16/h3-11,18-20H,2,12-14H2,1H3,(H,26,28)(H2,24,25,30)/t18-,19+,20-/m0/s1
• InChIKey: UZMIYYZVVGUKPT-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-ethylphenyl)urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-ethylphenyl)urea
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(3-ethylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028098
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.285909
• LogD (pH = 7.4): 2.2858195
• Log P: 2.2859101
• Molar Refractivity: 114.0961 cm^3
• Polarizability: 43.401073 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.02
• LOG S: -3.15
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4