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

• ChemBase ID: 655668
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(SC)ccc1)[C@@H](O)C
• Canonical SMILES: CSc1cccc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C17H23N3O3S/c1-10(21)15-17(23)20-9-12(7-14(20)16(22)19-15)18-8-11-4-3-5-13(6-11)24-2/h3-6,10,12,14-15,18,21H,7-9H2,1-2H3,(H,19,22)/t10-,12-,14-,15+/m0/s1
• InChIKey: POQSKVSZMVWMQW-HQRZJTNHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.723198
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.858629
• LogD (pH = 7.4): -1.28983
• Log P: 0.004355499
• Molar Refractivity: 93.3679 cm^3
• Polarizability: 36.748196 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: 0.93
• LOG S: -0.37
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4