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

• ChemBase ID: 314682
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)C)C2)CSCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C23H25N3O3S/c1-15-7-9-17(10-8-15)21(27)24-18-11-20-22(28)25-19(23(29)26(20)12-18)14-30-13-16-5-3-2-4-6-16/h2-10,18-20H,11-14H2,1H3,(H,24,27)(H,25,28)/t18-,19-,20-/m0/s1
• InChIKey: WSODGINQPHWHFR-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-methylbenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-methylbenzamide
• Synonyms: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1877453
• LogD (pH = 7.4): 2.1876426
• Log P: 2.187747
• Molar Refractivity: 117.4539 cm^3
• Polarizability: 45.121174 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6