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

• ChemBase ID: 736657
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-17-8-6-14(7-9-17)10-18-21(27)24-13-16(11-19(24)20(26)23-18)22-12-15-4-2-1-3-5-15/h1-9,16,18-19,22,25H,10-13H2,(H,23,26)/t16-,18-,19-/m0/s1
• InChIKey: PFQVQAJYXNVNEL-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.589096
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5509517
• LogD (pH = 7.4): -0.037550416
• Log P: 1.0916291
• Molar Refractivity: 101.2464 cm^3
• Polarizability: 39.583908 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: 1.76
• LOG S: -1.21
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5