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

• ChemBase ID: 669307
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(ccc1)C)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccc(c1)C
• InChI: InChI=1S/C22H25N3O3/c1-14-3-2-4-16(9-14)12-23-17-11-20-21(27)24-19(22(28)25(20)13-17)10-15-5-7-18(26)8-6-15/h2-9,17,19-20,23,26H,10-13H2,1H3,(H,24,27)/t17-,19-,20-/m0/s1
• InChIKey: BJBOULZDRQYDJX-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.593357
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0490025
• LogD (pH = 7.4): 0.44933805
• Log P: 1.5924138
• Molar Refractivity: 106.2876 cm^3
• Polarizability: 41.34752 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: 2.26
• LOG S: -1.72
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5