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

• ChemBase ID: 494423
• 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)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClN3O4/c1-30-17-8-4-15(5-9-17)21(28)25-10-11-26-19(13-25)20(27)24-18(22(26)29)12-14-2-6-16(23)7-3-14/h2-9,18-19H,10-13H2,1H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: ZDKGEEMQDFOLKB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.158899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8247097
• LogD (pH = 7.4): 1.8240485
• Log P: 1.8247182
• Molar Refractivity: 111.6217 cm^3
• Polarizability: 42.887226 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: -2.48
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3