phenyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 421325
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2)Oc1ccccc1
• InChI: InChI=1S/C23H22N4O4/c28-21-20-14-26(23(30)31-16-6-2-1-3-7-16)10-11-27(20)22(29)19(25-21)12-15-13-24-18-9-5-4-8-17(15)18/h1-9,13,19-20,24H,10-12,14H2,(H,25,28)/t19-,20+/m0/s1
• InChIKey: VIJDWSCDZCQPCR-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: phenyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: phenyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.009328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9001808
• LogD (pH = 7.4): 1.9000874
• Log P: 1.900182
• Molar Refractivity: 112.1709 cm^3
• Polarizability: 44.538097 Å^3
• Polar Surface Area: 94.74 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: 2.44
• LOG S: -3.35
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4