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

• ChemBase ID: 426740
• Molecular Formular: C22H22ClN3O4
• Molecular Mass: 427.88078
• Monoisotopic Mass: 427.12988388
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)OC)C2)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClN3O4/c1-30-17-8-4-14(5-9-17)20(27)24-16-11-19-21(28)25-18(22(29)26(19)12-16)10-13-2-6-15(23)7-3-13/h2-9,16,18-19H,10-12H2,1H3,(H,24,27)(H,25,28)/t16-,18-,19-/m0/s1
• InChIKey: YVTJZELMJBIPJD-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2235365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7207614
• LogD (pH = 7.4): 1.7201918
• Log P: 1.720769
• Molar Refractivity: 111.2606 cm^3
• Polarizability: 42.887436 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -3.14
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4