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

• ChemBase ID: 794907
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(OC)ccc1)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C19H26N4O4/c1-27-14-6-4-5-12(9-14)17(24)21-13-10-16-18(25)22-15(7-2-3-8-20)19(26)23(16)11-13/h4-6,9,13,15-16H,2-3,7-8,10-11,20H2,1H3,(H,21,24)(H,22,25)/t13-,15-,16-/m0/s1
• InChIKey: OMHXXPFTADFKJR-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.01847
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.69509
• LogD (pH = 7.4): -3.2639103
• Log P: -1.0390859
• Molar Refractivity: 99.149 cm^3
• Polarizability: 38.471523 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.29
• LOG S: -0.72
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6