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

• ChemBase ID: 335399
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccccc1)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H24N4O3/c19-9-5-4-8-14-18(25)22-11-13(10-15(22)17(24)21-14)20-16(23)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11,19H2,(H,20,23)(H,21,24)/t13-,14-,15-/m0/s1
• InChIKey: FYLWXIMQVCDJML-KKUMJFAQSA-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]benzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]benzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.217108
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5375836
• LogD (pH = 7.4): -3.1110468
• Log P: -0.7877482
• Molar Refractivity: 92.6858 cm^3
• Polarizability: 35.93228 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: 0.09
• LOG S: -0.8
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6