(3S,9aR)-3-(1H-indol-3-ylmethyl)-8-[(6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 763690
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N5O2/c1-15-5-4-6-17(25-15)13-27-9-10-28-21(14-27)22(29)26-20(23(28)30)11-16-12-24-19-8-3-2-7-18(16)19/h2-8,12,20-21,24H,9-11,13-14H2,1H3,(H,26,29)/t20-,21+/m0/s1
• InChIKey: MKGSFFVXSIXREZ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.197742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6197314
• LogD (pH = 7.4): 1.1040875
• Log P: 1.1156808
• Molar Refractivity: 113.0235 cm^3
• Polarizability: 45.04844 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -1.74
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4