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

• ChemBase ID: 608066
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(C(C)(C)C)cc1)COCc1ccccc1
• Canonical SMILES: O=C1[C@H](COCc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H33N3O3/c1-26(2,3)20-11-9-18(10-12-20)14-27-21-13-23-24(30)28-22(25(31)29(23)15-21)17-32-16-19-7-5-4-6-8-19/h4-12,21-23,27H,13-17H2,1-3H3,(H,28,30)/t21-,22-,23-/m0/s1
• InChIKey: JCUWRQANKZIEEA-VABKMULXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.99899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.047952995
• LogD (pH = 7.4): 1.4554452
• Log P: 2.9678476
• Molar Refractivity: 124.2199 cm^3
• Polarizability: 48.79696 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.49
• LOG S: -3.18
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8