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

• ChemBase ID: 789339
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccccc1)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c25-16-8-6-13(7-9-16)10-17-21(28)24-12-15(11-18(24)20(27)23-17)22-19(26)14-4-2-1-3-5-14/h1-9,15,17-18,25H,10-12H2,(H,22,26)(H,23,27)/t15-,17-,18-/m0/s1
• InChIKey: SDQZGKAYJQBVCC-SZMVWBNQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.483981
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9707855
• LogD (pH = 7.4): 0.96730304
• Log P: 0.97083026
• Molar Refractivity: 101.9735 cm^3
• Polarizability: 39.080093 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.14
• LOG S: -2.37
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4