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

• ChemBase ID: 788240
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C24H29N3O3/c1-17-8-9-20(18(2)12-17)13-26-10-11-27-22(14-26)23(28)25-21(24(27)29)16-30-15-19-6-4-3-5-7-19/h3-9,12,21-22H,10-11,13-16H2,1-2H3,(H,25,28)/t21-,22+/m0/s1
• InChIKey: BZQCAEWNENSSSI-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.015439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9138778
• LogD (pH = 7.4): 2.4586651
• Log P: 2.7129552
• Molar Refractivity: 116.3955 cm^3
• Polarizability: 45.03792 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -1.98
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6