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

• ChemBase ID: 327530
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)c1ccccc1)C2)C
• Canonical SMILES: C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-13-21(27)24-12-17(11-18(24)20(26)22-13)23-19(25)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,13,17-18H,11-12H2,1H3,(H,22,26)(H,23,25)/t13-,17+,18+/m1/s1
• InChIKey: LNZGBSOAAQZENJ-BVGQSLNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.064332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2652934
• LogD (pH = 7.4): 1.2652112
• Log P: 1.2652946
• Molar Refractivity: 100.5098 cm^3
• Polarizability: 39.792915 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -2.48
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3