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

• ChemBase ID: 453352
• 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)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-12(3)16-19(25)22-10-14(9-15(22)18(24)21-16)20-17(23)13-7-5-11(2)6-8-13/h5-8,12,14-16H,4,9-10H2,1-3H3,(H,20,23)(H,21,24)/t12-,14-,15-,16-/m0/s1
• InChIKey: LLRWHCIUKABJQH-TUUVXOQKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.106366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4635533
• LogD (pH = 7.4): 1.4634788
• Log P: 1.4635545
• Molar Refractivity: 94.0114 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: -2.75
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3