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

• ChemBase ID: 607145
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C24H27N3O4/c1-2-17-8-10-19(11-9-17)23(29)26-12-13-27-21(14-26)22(28)25-20(24(27)30)16-31-15-18-6-4-3-5-7-18/h3-11,20-21H,2,12-16H2,1H3,(H,25,28)/t20-,21+/m0/s1
• InChIKey: QXSVCRMPXHAIHN-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.686084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0006955
• LogD (pH = 7.4): 2.000499
• Log P: 2.000698
• Molar Refractivity: 116.2844 cm^3
• Polarizability: 44.59629 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -3.08
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5