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

• ChemBase ID: 672278
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H28N4O2/c1-16-7-8-18(11-17(16)2)14-28-9-10-29-23(15-28)24(30)27-22(25(29)31)12-19-13-26-21-6-4-3-5-20(19)21/h3-8,11,13,22-23,26H,9-10,12,14-15H2,1-2H3,(H,27,30)/t22-,23+/m0/s1
• InChIKey: AQXFQRVDPWREIG-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.38342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5007839
• LogD (pH = 7.4): 2.9561896
• Log P: 3.147354
• Molar Refractivity: 121.1935 cm^3
• Polarizability: 47.724766 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: 3.93
• LOG S: -2.59
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4