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

• ChemBase ID: 634291
• Molecular Formular: C21H21F2N3O3
• Molecular Mass: 401.4065464
• Monoisotopic Mass: 401.15509799
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H21F2N3O3/c22-16-6-3-14(9-17(16)23)11-25-7-8-26-19(12-25)20(28)24-18(21(26)29)10-13-1-4-15(27)5-2-13/h1-6,9,18-19,27H,7-8,10-12H2,(H,24,28)/t18-,19+/m0/s1
• InChIKey: AOVWECUYPOMNSS-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3327055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5610739
• LogD (pH = 7.4): 1.9891454
• Log P: 2.0035877
• Molar Refractivity: 102.4383 cm^3
• Polarizability: 38.995537 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -1.45
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4