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

• ChemBase ID: 787860
• Molecular Formular: C20H21N3O4S
• Molecular Mass: 399.46344
• Monoisotopic Mass: 399.12527717
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1sccc1)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccs1
• InChI: InChI=1S/C20H21N3O4S/c1-27-14-6-4-12(5-7-14)9-15-20(26)23-11-13(10-16(23)18(24)22-15)21-19(25)17-3-2-8-28-17/h2-8,13,15-16H,9-11H2,1H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1
• InChIKey: GRFKNDAASIAPEA-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6941185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0296032
• LogD (pH = 7.4): 1.0294102
• Log P: 1.0296057
• Molar Refractivity: 103.3457 cm^3
• Polarizability: 39.7113 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.45
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4