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

• ChemBase ID: 865733
• Molecular Formular: C22H22ClN3O3
• Molecular Mass: 411.88138
• Monoisotopic Mass: 411.13496926
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)C)C2)Cc1ccc(Cl)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-13-2-6-15(7-3-13)20(27)24-17-11-19-21(28)25-18(22(29)26(19)12-17)10-14-4-8-16(23)9-5-14/h2-9,17-19H,10-12H2,1H3,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1
• InChIKey: RTFIFQLBESBFOW-FHWLQOOXSA-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-methylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-methylbenzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-chlorobenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.345738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.391856
• LogD (pH = 7.4): 2.3914258
• Log P: 2.3918617
• Molar Refractivity: 109.8386 cm^3
• Polarizability: 42.10678 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -3.79
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4