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

• ChemBase ID: 428488
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC(C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)10-15-19(24)22-9-8-21(12-16(22)18(23)20-15)11-14-6-4-5-7-17(14)25-3/h4-7,13,15-16H,8-12H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: JNKTUELXICAVBE-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-[(2-methoxyphenyl)methyl]-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-[(2-methoxyphenyl)methyl]-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-isobutyl-8-(2-methoxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.303317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37525555
• LogD (pH = 7.4): 1.4043
• Log P: 1.4618617
• Molar Refractivity: 95.5424 cm^3
• Polarizability: 37.433254 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -0.69
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3