(3S,7S,8aS)-7-(benzylamino)-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 860264
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccccc1)C
• Canonical SMILES: C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1
• InChI: InChI=1S/C15H19N3O2/c1-10-15(20)18-9-12(7-13(18)14(19)17-10)16-8-11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,17,19)/t10-,12-,13-/m0/s1
• InChIKey: CJZBMARUQGGGQW-DRZSPHRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-(benzylamino)-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-(benzylamino)-3-methyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-(benzylamino)-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.375996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9066184
• LogD (pH = 7.4): -1.3938185
• Log P: 0.10210168
• Molar Refractivity: 74.6465 cm^3
• Polarizability: 29.389414 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.01
• LOG S: 0.0
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3