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

• ChemBase ID: 525905
• Molecular Formular: C22H23ClFN3O2
• Molecular Mass: 415.8883232
• Monoisotopic Mass: 415.14628289
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(Cc1cc(c(cc1)C)F)CC2
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H23ClFN3O2/c1-14-2-3-16(10-18(14)24)12-26-8-9-27-20(13-26)21(28)25-19(22(27)29)11-15-4-6-17(23)7-5-15/h2-7,10,19-20H,8-9,11-13H2,1H3,(H,25,28)/t19-,20+/m0/s1
• InChIKey: MKBNZNUWEOFNHX-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(4-chlorophenyl)methyl]-8-[(3-fluoro-4-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(4-chlorophenyl)methyl]-8-[(3-fluoro-4-methylphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-(4-chlorobenzyl)-8-(3-fluoro-4-methylbenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.933474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3487513
• LogD (pH = 7.4): 3.2410674
• Log P: 3.281917
• Molar Refractivity: 110.087 cm^3
• Polarizability: 42.29758 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.35
• LOG S: -2.43
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4