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

• ChemBase ID: 697658
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)CC)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C19H25N3O3/c1-3-5-15-19(25)22-11-14(10-16(22)18(24)21-15)20-17(23)13-8-6-12(4-2)7-9-13/h6-9,14-16H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-,16-/m0/s1
• InChIKey: VOHLUPSHNORPMD-JYJNAYRXSA-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-ethylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-ethylbenzamide
• Synonyms: N-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.084461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5431491
• LogD (pH = 7.4): 1.5430708
• Log P: 1.5431503
• Molar Refractivity: 94.1408 cm^3
• Polarizability: 36.1625 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -2.87
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2