N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide

• ChemBase ID: 400150
• Molecular Formular: C21H19Cl2N3O3
• Molecular Mass: 432.29986
• Monoisotopic Mass: 431.08034684
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Cl)cccc1Cl)C2)Cc1ccccc1
• Canonical SMILES: O=C1[C@@H](Cc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C21H19Cl2N3O3/c22-14-7-4-8-15(23)18(14)20(28)24-13-10-17-19(27)25-16(21(29)26(17)11-13)9-12-5-2-1-3-6-12/h1-8,13,16-17H,9-11H2,(H,24,28)(H,25,27)/t13-,16+,17-/m0/s1
• InChIKey: JWDDERVXIMVWNX-XKQJLSEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dichlorobenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.84
• LOG S: -3.53
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 109.6022 cm^3
• Polarizability: 42.30028 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.727015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4824622
• LogD (pH = 7.4): 2.4806776
• Log P: 2.4824848