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

• ChemBase ID: 560858
• Molecular Formular: C21H18Cl3N3O3
• Molecular Mass: 466.74492
• Monoisotopic Mass: 465.04137449
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)Cl)Cl)C2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C21H18Cl3N3O3/c22-13-4-1-11(2-5-13)7-17-21(30)27-10-14(9-18(27)20(29)26-17)25-19(28)12-3-6-15(23)16(24)8-12/h1-6,8,14,17-18H,7,9-10H2,(H,25,28)(H,26,29)/t14-,17-,18-/m0/s1
• InChIKey: XHOBXNTTWBBMPX-WBAXXEDZSA-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]-3,4-dichlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3,4-dichlorobenzamide
• Synonyms: 3,4-dichloro-N-[(3S,7S,8aS)-3-(4-chlorobenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3693285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0864775
• LogD (pH = 7.4): 3.0824249
• Log P: 3.0865295
• Molar Refractivity: 114.407 cm^3
• Polarizability: 44.22309 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: 4.09
• LOG S: -4.56
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4