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

• ChemBase ID: 657636
• Molecular Formular: C22H22ClN3O4
• Molecular Mass: 427.88078
• Monoisotopic Mass: 427.12988388
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClN3O4/c1-30-19-5-3-2-4-16(19)21(28)25-10-11-26-18(13-25)20(27)24-17(22(26)29)12-14-6-8-15(23)9-7-14/h2-9,17-18H,10-13H2,1H3,(H,24,27)/t17-,18+/m0/s1
• InChIKey: GUYOHPVCLBYHGX-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.272678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8247117
• LogD (pH = 7.4): 1.8242028
• Log P: 1.8247182
• Molar Refractivity: 111.6217 cm^3
• Polarizability: 42.88984 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -2.57
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3