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

• ChemBase ID: 495620
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)CC)C2)Cc1ccccc1
• Canonical SMILES: CCc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-2-15-8-10-17(11-9-15)21(27)24-18-13-20-22(28)25-19(23(29)26(20)14-18)12-16-6-4-3-5-7-16/h3-11,18-20H,2,12-14H2,1H3,(H,24,27)(H,25,28)/t18-,19+,20-/m0/s1
• InChIKey: JFJAEGPWABLNHH-ZCNNSNEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-ethylbenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-ethylbenzamide
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.029287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2323842
• LogD (pH = 7.4): 2.2322953
• Log P: 2.2323856
• Molar Refractivity: 109.6348 cm^3
• Polarizability: 42.05531 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -3.07
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4