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

• ChemBase ID: 740428
• Molecular Formular: C18H21Cl2N3O3
• Molecular Mass: 398.28364
• Monoisotopic Mass: 397.09599691
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)Cl)Cl)C2)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C18H21Cl2N3O3/c1-9(2)5-14-18(26)23-8-11(7-15(23)17(25)22-14)21-16(24)10-3-4-12(19)13(20)6-10/h3-4,6,9,11,14-15H,5,7-8H2,1-2H3,(H,21,24)(H,22,25)/t11-,14+,15-/m0/s1
• InChIKey: LOZKCNQSKANPHI-GLQYFDAESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.022507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.080257
• LogD (pH = 7.4): 2.0793521
• Log P: 2.0802686
• Molar Refractivity: 98.6568 cm^3
• Polarizability: 38.27567 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: 3.42
• LOG S: -3.06
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3