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

• ChemBase ID: 534683
• Molecular Formular: C20H20ClN3O4S
• Molecular Mass: 433.9085
• Monoisotopic Mass: 433.08630482
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccs1)Cl)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C20H20ClN3O4S/c1-28-13-4-2-11(3-5-13)8-15-20(27)24-10-12(9-16(24)18(25)23-15)22-19(26)17-14(21)6-7-29-17/h2-7,12,15-16H,8-10H2,1H3,(H,22,26)(H,23,25)/t12-,15-,16-/m0/s1
• InChIKey: JPLXAJRLPSFIEV-RCBQFDQVSA-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]-3-chlorothiophene-2-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorothiophene-2-carboxamide
• Synonyms: 3-chloro-N-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.069383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6336399
• LogD (pH = 7.4): 1.6328275
• Log P: 1.6336504
• Molar Refractivity: 108.1505 cm^3
• Polarizability: 41.665833 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: 1.55
• LOG S: -3.08
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4