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

• ChemBase ID: 610656
• Molecular Formular: C23H20Cl2N4O3
• Molecular Mass: 471.3359
• Monoisotopic Mass: 470.09124588
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)Cl)Cl)C2)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H20Cl2N4O3/c24-16-6-5-12(7-17(16)25)21(30)27-14-9-20-22(31)28-19(23(32)29(20)11-14)8-13-10-26-18-4-2-1-3-15(13)18/h1-7,10,14,19-20,26H,8-9,11H2,(H,27,30)(H,28,31)/t14-,19-,20-/m0/s1
• InChIKey: XDFDSLCXBABPCH-GKCIPKSASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.096374
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.581237
• LogD (pH = 7.4): 2.5804737
• Log P: 2.5812469
• Molar Refractivity: 120.6887 cm^3
• Polarizability: 47.453068 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.37
• LOG S: -4.44
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4