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

• ChemBase ID: 391231
• Molecular Formular: C21H26FN3O3
• Molecular Mass: 387.4478432
• Monoisotopic Mass: 387.19581993
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O3/c22-16-8-6-15(7-9-16)20(27)24-10-11-25-18(13-24)19(26)23-17(21(25)28)12-14-4-2-1-3-5-14/h6-9,14,17-18H,1-5,10-13H2,(H,23,26)/t17-,18+/m0/s1
• InChIKey: ZMPGAKGHEQWVQR-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5234995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.988807
• LogD (pH = 7.4): 1.9885212
• Log P: 1.9888107
• Molar Refractivity: 101.6255 cm^3
• Polarizability: 38.903072 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: 3.33
• LOG S: -2.78
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3