(3S,9aR)-3-(cyclohexylmethyl)-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 627634
• Molecular Formular: C21H24F3N3O3
• Molecular Mass: 423.4287696
• Monoisotopic Mass: 423.1769763
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C21H24F3N3O3/c22-14-10-16(24)15(23)9-13(14)20(29)26-6-7-27-18(11-26)19(28)25-17(21(27)30)8-12-4-2-1-3-5-12/h9-10,12,17-18H,1-8,11H2,(H,25,28)/t17-,18+/m0/s1
• InChIKey: DDYNTHGDOWSFSX-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-(cyclohexylmethyl)-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-(cyclohexylmethyl)-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-(cyclohexylmethyl)-8-(2,4,5-trifluorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.322091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2741566
• LogD (pH = 7.4): 2.2696412
• Log P: 2.2742145
• Molar Refractivity: 102.0583 cm^3
• Polarizability: 38.44625 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -3.37
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3