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

• ChemBase ID: 681737
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1sccc1)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccs1
• InChI: InChI=1S/C19H19N3O4S/c23-13-5-3-11(4-6-13)8-14-19(26)22-10-12(9-15(22)17(24)21-14)20-18(25)16-2-1-7-27-16/h1-7,12,14-15,23H,8-10H2,(H,20,25)(H,21,24)/t12-,14+,15-/m0/s1
• InChIKey: IAUONAYDLBVDIB-CFVMTHIKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.473319
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.88366604
• LogD (pH = 7.4): 0.8801059
• Log P: 0.88371164
• Molar Refractivity: 98.8634 cm^3
• Polarizability: 37.81316 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.97
• LOG S: -2.08
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4