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

• ChemBase ID: 553130
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(OC)ccc1)COCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c1-29-19-9-5-8-17(10-19)12-24-18-11-21-22(27)25-20(23(28)26(21)13-18)15-30-14-16-6-3-2-4-7-16/h2-10,18,20-21,24H,11-15H2,1H3,(H,25,27)/t18-,20-,21-/m0/s1
• InChIKey: OQQSUHMHGANRKR-JBACZVJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.764317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6710025
• LogD (pH = 7.4): -0.08144722
• Log P: 1.26512
• Molar Refractivity: 112.0172 cm^3
• Polarizability: 44.032158 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -1.61
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7