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

• ChemBase ID: 497281
• Molecular Formular: C22H34N4O2S
• Molecular Mass: 418.59596
• Monoisotopic Mass: 418.24024735
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)CN1CCCCC1)C
• InChI: InChI=1S/C22H34N4O2S/c1-16(2)12-19-22(28)26-11-10-25(15-20(26)21(27)23-19)14-18-7-6-17(29-18)13-24-8-4-3-5-9-24/h6-7,16,19-20H,3-5,8-15H2,1-2H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: PYIVTNWMIWFXDR-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.18542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5929432
• LogD (pH = 7.4): 0.9017196
• Log P: 2.4566166
• Molar Refractivity: 116.4379 cm^3
• Polarizability: 45.41699 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: 3.71
• LOG S: -1.04
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5