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

• ChemBase ID: 501750
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(ccc1)C)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O4/c1-13-3-2-4-15(9-13)20(27)23-16-11-19-21(28)24-18(22(29)25(19)12-16)10-14-5-7-17(26)8-6-14/h2-9,16,18-19,26H,10-12H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19-/m0/s1
• InChIKey: DUUGMBHQLKPFHI-WDSOQIARSA-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]-3-methylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-methylbenzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481738
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4842067
• LogD (pH = 7.4): 1.480708
• Log P: 1.4842516
• Molar Refractivity: 107.0147 cm^3
• Polarizability: 40.840427 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: 1.64
• LOG S: -2.87
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4