(3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 667216
• Molecular Formular: C26H25N5O2
• Molecular Mass: 439.509
• Monoisotopic Mass: 439.20082507
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C1[C@@H](NC(=O)[C@@H]2N1CCN(C2)Cc1cccc2c1cccn2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H25N5O2/c32-25-24-16-30(15-17-5-3-9-21-19(17)7-4-10-27-21)11-12-31(24)26(33)23(29-25)13-18-14-28-22-8-2-1-6-20(18)22/h1-10,14,23-24,28H,11-13,15-16H2,(H,29,32)/t23-,24+/m0/s1
• InChIKey: WQNBMWLTYUJCRE-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(quinolin-5-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(5-quinolinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.275048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43761808
• LogD (pH = 7.4): 2.00476
• Log P: 2.2781658
• Molar Refractivity: 125.0324 cm^3
• Polarizability: 50.832104 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: 2.87
• LOG S: -2.17
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4