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

• ChemBase ID: 768259
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)c1ccccc1)C2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C27H25N3O3/c31-25(21-13-11-20(12-14-21)19-9-5-2-6-10-19)28-22-16-24-26(32)29-23(27(33)30(24)17-22)15-18-7-3-1-4-8-18/h1-14,22-24H,15-17H2,(H,28,31)(H,29,32)/t22-,23+,24-/m0/s1
• InChIKey: VXUWXFJJQMWCIE-VXNXHJTFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.077754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9216197
• LogD (pH = 7.4): 2.9215403
• Log P: 2.9216208
• Molar Refractivity: 125.1288 cm^3
• Polarizability: 49.39815 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: 3.69
• LOG S: -3.98
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5