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

• ChemBase ID: 653023
• Molecular Formular: C22H22BrN3O3S
• Molecular Mass: 488.39738
• Monoisotopic Mass: 487.05652458
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)Br)C2)CSCc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C22H22BrN3O3S/c23-16-8-6-15(7-9-16)20(27)24-17-10-19-21(28)25-18(22(29)26(19)11-17)13-30-12-14-4-2-1-3-5-14/h1-9,17-19H,10-13H2,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1
• InChIKey: MMFXKNSJMXEHRP-FHWLQOOXSA-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-bromobenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-bromobenzamide
• Synonyms: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-4-bromobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.443075
• LogD (pH = 7.4): 2.4428408
• Log P: 2.4430783
• Molar Refractivity: 120.0355 cm^3
• Polarizability: 46.15004 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: 3.82
• LOG S: -4.59
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6