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

• ChemBase ID: 709254
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)C)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O3/c1-3-4-14-18(24)21-10-13(9-15(21)17(23)20-14)19-16(22)12-7-5-11(2)6-8-12/h5-8,13-15H,3-4,9-10H2,1-2H3,(H,19,22)(H,20,23)/t13-,14-,15-/m0/s1
• InChIKey: AXORTAGLMPTULQ-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.091099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0985805
• LogD (pH = 7.4): 1.0985034
• Log P: 1.0985817
• Molar Refractivity: 89.5398 cm^3
• Polarizability: 34.327812 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -2.55
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2