(3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(4-methylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 482422
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N3O4/c1-16-8-10-19(11-9-16)23(29)26-12-13-27-20(14-26)22(28)25-21(24(27)30)17(2)31-15-18-6-4-3-5-7-18/h3-11,17,20-21H,12-15H2,1-2H3,(H,25,28)/t17-,20-,21+/m1/s1
• InChIKey: ROVBHEXSYCTVEB-UIFIKXQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(4-methylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(4-methylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(4-methylbenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.709588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.972702
• LogD (pH = 7.4): 1.972516
• Log P: 1.9727045
• Molar Refractivity: 116.1022 cm^3
• Polarizability: 44.597095 Å^3
• Polar Surface Area: 78.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -2.86
• Polar Surface Area: 78.95 Å^2