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

• ChemBase ID: 638095
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(ccc1)C)COCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN[C@@H]1CN2[C@@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-16-6-5-9-18(10-16)12-24-19-11-21-22(27)25-20(23(28)26(21)13-19)15-29-14-17-7-3-2-4-8-17/h2-10,19-21,24H,11-15H2,1H3,(H,25,27)/t19-,20-,21-/m0/s1
• InChIKey: YENYIHIBGNTVOF-ACRUOGEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.936247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.08395
• LogD (pH = 7.4): 0.41348183
• Log P: 1.9362128
• Molar Refractivity: 110.5952 cm^3
• Polarizability: 43.27357 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -2.27
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7