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

• ChemBase ID: 507170
• Molecular Formular: C21H25F2N3O3
• Molecular Mass: 405.4383064
• Monoisotopic Mass: 405.18639812
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H25F2N3O3/c22-14-6-7-16(23)15(11-14)20(28)25-8-9-26-18(12-25)19(27)24-17(21(26)29)10-13-4-2-1-3-5-13/h6-7,11,13,17-18H,1-5,8-10,12H2,(H,24,27)/t17-,18+/m0/s1
• InChIKey: YJDBUINEDQLFSG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.5
• LOG S: -3.04
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 101.8419 cm^3
• Polarizability: 38.65931 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.910365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1314976
• LogD (pH = 7.4): 2.1303265
• Log P: 2.1315126