(3S,9aR)-8-benzyl-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 731469
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(CC2)Cc1ccccc1
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-22-21-15-26(14-16-6-2-1-3-7-16)10-11-27(21)23(29)20(25-22)12-17-13-24-19-9-5-4-8-18(17)19/h1-9,13,20-21,24H,10-12,14-15H2,(H,25,28)/t20-,21+/m0/s1
• InChIKey: IDAHSLXGRLRJPS-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-benzyl-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-benzyl-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-benzyl-3-(1H-indol-3-ylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.402143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52759606
• LogD (pH = 7.4): 1.9483634
• Log P: 2.120511
• Molar Refractivity: 111.1111 cm^3
• Polarizability: 44.193268 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -1.53
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4