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

• ChemBase ID: 431852
• Molecular Formular: C15H15Cl2N3O4
• Molecular Mass: 372.2033
• Monoisotopic Mass: 371.04396134
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)Cl)Cl)C2)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H15Cl2N3O4/c16-9-2-1-7(3-10(9)17)13(22)18-8-4-12-14(23)19-11(6-21)15(24)20(12)5-8/h1-3,8,11-12,21H,4-6H2,(H,18,22)(H,19,23)/t8-,11-,12-/m0/s1
• InChIKey: DSMNETUUOGAQMO-UWJYBYFXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.426256
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.22079717
• LogD (pH = 7.4): -0.22435449
• Log P: -0.2207514
• Molar Refractivity: 86.5269 cm^3
• Polarizability: 33.495476 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: -2.16
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3