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

• ChemBase ID: 700508
• Molecular Formular: C13H21N3O4
• Molecular Mass: 283.32354
• Monoisotopic Mass: 283.15320617
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](C2)NC(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C13H21N3O4/c1-2-3-4-20-8-11(17)15-9-5-10-13(19)14-6-12(18)16(10)7-9/h9-10H,2-8H2,1H3,(H,14,19)(H,15,17)/t9-,10-/m0/s1
• InChIKey: UPRBSRKXAPBEEM-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.112624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.655093
• LogD (pH = 7.4): -1.6551665
• Log P: -1.655092
• Molar Refractivity: 70.5362 cm^3
• Polarizability: 27.652554 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.61
• LOG S: -0.35
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6