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

• ChemBase ID: 701949
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(OC)ccc1)C2)CC(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC(C)C
• InChI: InChI=1S/C19H25N3O4/c1-11(2)7-15-19(25)22-10-13(9-16(22)18(24)21-15)20-17(23)12-5-4-6-14(8-12)26-3/h4-6,8,11,13,15-16H,7,9-10H2,1-3H3,(H,20,23)(H,21,24)/t13-,15-,16-/m0/s1
• InChIKey: OKVUEOKOJXQPTC-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.866477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71450627
• LogD (pH = 7.4): 0.7143767
• Log P: 0.7145081
• Molar Refractivity: 95.5104 cm^3
• Polarizability: 36.942036 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -2.13
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3