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

• ChemBase ID: 755050
• 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)C)C2)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-11(2)8-15-19(25)22-10-14(9-16(22)18(24)21-15)20-17(23)13-6-4-12(3)5-7-13/h4-7,11,14-16H,8-10H2,1-3H3,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1
• InChIKey: PLBZUORRBIKRGG-XHSDSOJGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1430855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3855996
• LogD (pH = 7.4): 1.3855312
• Log P: 1.3856008
• Molar Refractivity: 94.0884 cm^3
• Polarizability: 36.163296 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: 2.34
• LOG S: -2.31
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3