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

• ChemBase ID: 661150
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(C(C)(C)C)cc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C22H33N3O2/c1-14(2)10-18-21(27)25-13-17(11-19(25)20(26)24-18)23-12-15-6-8-16(9-7-15)22(3,4)5/h6-9,14,17-19,23H,10-13H2,1-5H3,(H,24,26)/t17-,18+,19-/m0/s1
• InChIKey: XBYMJPYCBYYKRA-OTWHNJEPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.471161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.114663385
• LogD (pH = 7.4): 1.388659
• Log P: 2.901268
• Molar Refractivity: 106.986 cm^3
• Polarizability: 42.197277 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.29
• LOG S: -2.09
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5