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

• ChemBase ID: 323479
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(SC)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: CSc1cccc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H25N3O3S/c1-29-18-4-2-3-15(9-18)12-23-16-11-20-21(27)24-19(22(28)25(20)13-16)10-14-5-7-17(26)8-6-14/h2-9,16,19-20,23,26H,10-13H2,1H3,(H,24,27)/t16-,19+,20-/m0/s1
• InChIKey: JVUHPBUXSLRNMQ-DBVUQKKJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.564557
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.87317175
• LogD (pH = 7.4): 0.69498664
• Log P: 1.7620804
• Molar Refractivity: 114.0053 cm^3
• Polarizability: 44.467728 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.32
• LOG S: -1.65
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5