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

• ChemBase ID: 343158
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)c1ccccc1)C2)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C23H25N3O3/c1-14(2)20-23(29)26-13-18(12-19(26)22(28)25-20)24-21(27)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14,18-20H,12-13H2,1-2H3,(H,24,27)(H,25,28)/t18-,19-,20-/m0/s1
• InChIKey: QCVWSDPHBSDTJE-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-1,4-dioxo-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-isopropyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide
• Synonyms: N-[(3S,7S,8aS)-3-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.104057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1527886
• LogD (pH = 7.4): 2.1527138
• Log P: 2.1527898
• Molar Refractivity: 109.5054 cm^3
• Polarizability: 43.477585 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: 3.2
• LOG S: -3.75
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3