(3S,7S,8aS)-3-(hydroxymethyl)-7-({[3-(methylsulfanyl)phenyl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 660844
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(SC)ccc1)CO
• Canonical SMILES: CSc1cccc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CO
• InChI: InChI=1S/C16H21N3O3S/c1-23-12-4-2-3-10(5-12)7-17-11-6-14-15(21)18-13(9-20)16(22)19(14)8-11/h2-5,11,13-14,17,20H,6-9H2,1H3,(H,18,21)/t11-,13-,14-/m0/s1
• InChIKey: HDXRODGJKHPIJB-UBHSHLNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-(hydroxymethyl)-7-({[3-(methylsulfanyl)phenyl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-(hydroxymethyl)-7-({[3-(methylsulfanyl)phenyl]methyl}amino)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-(hydroxymethyl)-7-{[3-(methylthio)benzyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69039
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.275162
• LogD (pH = 7.4): -1.7063595
• Log P: -0.417519
• Molar Refractivity: 88.9491 cm^3
• Polarizability: 34.911995 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.62
• LOG S: -0.5
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4