(3S,9aR)-8-[(3,4-dimethylphenyl)methyl]-3-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 588437
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-11-4-5-14(8-12(11)2)9-19-6-7-20-15(10-19)16(21)18-13(3)17(20)22/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: ZVFMULGZCPAWJO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-[(3,4-dimethylphenyl)methyl]-3-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-[(3,4-dimethylphenyl)methyl]-3-methyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-(3,4-dimethylbenzyl)-3-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3979225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25430456
• LogD (pH = 7.4): 1.2010959
• Log P: 1.3922656
• Molar Refractivity: 85.488 cm^3
• Polarizability: 32.915066 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -0.38
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2