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

• ChemBase ID: 674731
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(cc(cc1)C)C)COCc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-16-8-9-19(17(2)10-16)12-25-20-11-22-23(28)26-21(24(29)27(22)13-20)15-30-14-18-6-4-3-5-7-18/h3-10,20-22,25H,11-15H2,1-2H3,(H,26,28)/t20-,21-,22-/m0/s1
• InChIKey: SCGYKWMHPVNNTE-FKBYEOEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.073169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5977391
• LogD (pH = 7.4): 0.8587995
• Log P: 2.449634
• Molar Refractivity: 115.6364 cm^3
• Polarizability: 45.037952 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: 3.61
• LOG S: -2.52
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7