(3S,9aR)-3-benzyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 633145
• Molecular Formular: C25H32N4O2S
• Molecular Mass: 452.61218
• Monoisotopic Mass: 452.22459728
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C25H32N4O2S/c30-24-23-18-28(17-21-10-9-20(32-21)16-27-11-5-2-6-12-27)13-14-29(23)25(31)22(26-24)15-19-7-3-1-4-8-19/h1,3-4,7-10,22-23H,2,5-6,11-18H2,(H,26,30)/t22-,23+/m0/s1
• InChIKey: YYEHTPMEUIXRET-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-benzyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-benzyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-benzyl-8-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.071127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1907009
• LogD (pH = 7.4): 1.3039527
• Log P: 2.8588328
• Molar Refractivity: 127.3833 cm^3
• Polarizability: 49.478855 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -1.22
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6