(3S,9aR)-8-(3-fluoro-4-methylbenzoyl)-3-[(1R)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 722384
• Molecular Formular: C17H20FN3O4
• Molecular Mass: 349.3568032
• Monoisotopic Mass: 349.14378436
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C17H20FN3O4/c1-9-3-4-11(7-12(9)18)16(24)20-5-6-21-13(8-20)15(23)19-14(10(2)22)17(21)25/h3-4,7,10,13-14,22H,5-6,8H2,1-2H3,(H,19,23)/t10-,13-,14+/m1/s1
• InChIKey: SPEHPYWLLDOAKG-HONMWMINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25220987
• LogD (pH = 7.4): -0.25351223
• Log P: -0.25219315
• Molar Refractivity: 86.9548 cm^3
• Polarizability: 32.91171 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -1.27
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2