(3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 327387
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C20H23N3O3S/c1-13-2-7-16(27-13)11-22-8-9-23-18(12-22)19(25)21-17(20(23)26)10-14-3-5-15(24)6-4-14/h2-7,17-18,24H,8-12H2,1H3,(H,21,25)/t17-,18+/m0/s1
• InChIKey: QHVSIFNBZNDKFG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(5-methylthiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-(4-hydroxybenzyl)-8-[(5-methyl-2-thienyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.494172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5906814
• LogD (pH = 7.4): 2.0672798
• Log P: 2.276926
• Molar Refractivity: 103.9517 cm^3
• Polarizability: 40.022373 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -1.3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4