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

• ChemBase ID: 775817
• 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)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccc(c1)OC
• InChI: InChI=1S/C23H27N3O4/c1-29-18-8-6-15(7-9-18)11-20-23(28)26-14-17(12-21(26)22(27)25-20)24-13-16-4-3-5-19(10-16)30-2/h3-10,17,20-21,24H,11-14H2,1-2H3,(H,25,27)/t17-,20-,21-/m0/s1
• InChIKey: OGIYBXQQTPHEPH-YYWHXJBOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.925317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4931295
• LogD (pH = 7.4): 0.09643115
• Log P: 1.4430856
• Molar Refractivity: 112.1919 cm^3
• Polarizability: 44.018932 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -1.21
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5