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

• ChemBase ID: 761536
• Molecular Formular: C22H34N4O2S
• Molecular Mass: 418.59596
• Monoisotopic Mass: 418.24024735
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)CN1CCCCC1)C
• InChI: InChI=1S/C22H34N4O2S/c1-3-16(2)20-22(28)26-12-11-25(15-19(26)21(27)23-20)14-18-8-7-17(29-18)13-24-9-5-4-6-10-24/h7-8,16,19-20H,3-6,9-15H2,1-2H3,(H,23,27)/t16-,19+,20-/m0/s1
• InChIKey: HEXJSOPUKYEBLA-DBVUQKKJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.149752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.514978
• LogD (pH = 7.4): 0.9796795
• Log P: 2.5345705
• Molar Refractivity: 116.3609 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: -0.67
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5