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

• ChemBase ID: 627943
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C19H28N4O3S/c24-13-16-19(26)23-9-8-22(12-17(23)18(25)20-16)11-15-5-4-14(27-15)10-21-6-2-1-3-7-21/h4-5,16-17,24H,1-3,6-13H2,(H,20,25)/t16-,17-/m1/s1
• InChIKey: SOTVCFAWRXRXSU-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.635912
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8935926
• LogD (pH = 7.4): -1.3991041
• Log P: 0.031265188
• Molar Refractivity: 104.308 cm^3
• Polarizability: 40.55098 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: 0.55
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 5