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

• ChemBase ID: 468232
• 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)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-2-6-19-23(29)26-14-18(13-20(26)22(28)25-19)24-21(27)17-11-9-16(10-12-17)15-7-4-3-5-8-15/h3-5,7-12,18-20H,2,6,13-14H2,1H3,(H,24,27)(H,25,28)/t18-,19-,20-/m0/s1
• InChIKey: BTFDFXGHXPZJHE-UFYCRDLUSA-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-phenylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide
• Synonyms: N-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.140945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2323847
• LogD (pH = 7.4): 2.2323158
• Log P: 2.2323856
• Molar Refractivity: 109.6348 cm^3
• Polarizability: 43.477585 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: 3.33
• LOG S: -3.77
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3