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

• ChemBase ID: 620623
• Molecular Formular: C26H34N4O3S
• Molecular Mass: 482.63816
• Monoisotopic Mass: 482.23516197
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C26H34N4O3S/c31-25-24-17-29(16-22-10-9-21(34-22)15-28-11-5-2-6-12-28)13-14-30(24)26(32)23(27-25)19-33-18-20-7-3-1-4-8-20/h1,3-4,7-10,23-24H,2,5-6,11-19H2,(H,27,31)/t23-,24+/m0/s1
• InChIKey: JQHQNTHYQLMQCE-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.776157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5261985
• LogD (pH = 7.4): 0.9683976
• Log P: 2.42451
• Molar Refractivity: 133.6718 cm^3
• Polarizability: 52.01594 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.9
• LOG S: -1.5
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8