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

• ChemBase ID: 349294
• Molecular Formular: C15H18ClN3O3S
• Molecular Mass: 355.83972
• Monoisotopic Mass: 355.07574013
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccs1)Cl)C2)C(C)C
• Canonical SMILES: CC([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1sccc1Cl)C
• InChI: InChI=1S/C15H18ClN3O3S/c1-7(2)11-15(22)19-6-8(5-10(19)13(20)18-11)17-14(21)12-9(16)3-4-23-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,17,21)(H,18,20)/t8-,10-,11+/m0/s1
• InChIKey: FVPZSGHSJYPGFI-INTQDDNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-1,4-dioxo-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorothiophene-2-carboxamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-isopropyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorothiophene-2-carboxamide
• Synonyms: 3-chloro-N-[(3R,7S,8aS)-3-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0224804
• LogD (pH = 7.4): 1.0216875
• Log P: 1.0224905
• Molar Refractivity: 86.0639 cm^3
• Polarizability: 33.27963 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.24
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2