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

• ChemBase ID: 627039
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(ccc1)C)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C19H26N4O3/c1-12-5-4-6-13(9-12)17(24)21-14-10-16-18(25)22-15(7-2-3-8-20)19(26)23(16)11-14/h4-6,9,14-16H,2-3,7-8,10-11,20H2,1H3,(H,21,24)(H,22,25)/t14-,15-,16-/m0/s1
• InChIKey: YRZWSOQFPLKVNC-JYJNAYRXSA-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-methylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-methylbenzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.163503
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0241313
• LogD (pH = 7.4): -2.5967162
• Log P: -0.29604244
• Molar Refractivity: 97.727 cm^3
• Polarizability: 37.692577 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.58
• LOG S: -1.28
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6