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

• ChemBase ID: 689177
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)CC)C2)C(C)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-12-5-7-13(8-6-12)17(23)20-14-9-15-18(24)21-16(11(2)3)19(25)22(15)10-14/h5-8,11,14-16H,4,9-10H2,1-3H3,(H,20,23)(H,21,24)/t14-,15-,16-/m0/s1
• InChIKey: VFBZOWZVBRCQBP-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.04757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4635532
• LogD (pH = 7.4): 1.4634678
• Log P: 1.4635545
• Molar Refractivity: 94.0114 cm^3
• Polarizability: 36.1625 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -2.85
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2