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

• ChemBase ID: 579080
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1)C
• InChI: InChI=1S/C20H29N3O2S/c1-15(2)8-9-22-10-11-23-18(12-22)19(24)21-17(20(23)25)14-26-13-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: PFTSAZUOFSFWFV-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(3-methylbutyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(3-methylbutyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-3-[(benzylthio)methyl]-8-(3-methylbutyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07666519
• LogD (pH = 7.4): 1.6757908
• Log P: 2.308124
• Molar Refractivity: 106.2543 cm^3
• Polarizability: 41.65718 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.389206

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.21
• LOG S: -1.69
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6