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

• ChemBase ID: 600376
• Molecular Formular: C18H23BrN4O3
• Molecular Mass: 423.30422
• Monoisotopic Mass: 422.09535262
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)Br)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C18H23BrN4O3/c19-12-6-4-11(5-7-12)16(24)21-13-9-15-17(25)22-14(3-1-2-8-20)18(26)23(15)10-13/h4-7,13-15H,1-3,8-10,20H2,(H,21,24)(H,22,25)/t13-,14-,15-/m0/s1
• InChIKey: NNASRYYTIXWQDC-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]-4-bromobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-bromobenzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-bromobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.942879
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.768536
• LogD (pH = 7.4): -2.3337214
• Log P: -0.21896453
• Molar Refractivity: 100.3086 cm^3
• Polarizability: 38.78253 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: 1.15
• LOG S: -1.57
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6