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

• ChemBase ID: 421935
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-11-16(21)19-7-6-18(10-14(19)15(20)17-11)9-12-4-3-5-13(8-12)22-2/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,17,20)/t11-,14+/m0/s1
• InChIKey: MZJREGHPPQHAPD-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-methyl-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-methyl-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-methyl-8-[3-(methylthio)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16332065
• LogD (pH = 7.4): 0.925808
• Log P: 0.99363995
• Molar Refractivity: 88.1645 cm^3
• Polarizability: 34.273087 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -0.21
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2