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

• ChemBase ID: 739570
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(OC)cccc1)COCc1ccccc1
• Canonical SMILES: COc1ccccc1CN[C@@H]1CN2[C@@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c1-29-21-10-6-5-9-17(21)12-24-18-11-20-22(27)25-19(23(28)26(20)13-18)15-30-14-16-7-3-2-4-8-16/h2-10,18-20,24H,11-15H2,1H3,(H,25,27)/t18-,19-,20-/m0/s1
• InChIKey: VBXZLIBUDPMSAF-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.730479
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4029639
• LogD (pH = 7.4): 0.313653
• Log P: 1.26512
• Molar Refractivity: 112.0172 cm^3
• Polarizability: 44.032364 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: -1.75
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7