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

• ChemBase ID: 520798
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN4O2/c19-14-6-4-13(5-7-14)11-22-9-10-23-16(12-22)17(24)21-15(18(23)25)3-1-2-8-20/h4-7,15-16H,1-3,8-12,20H2,(H,21,24)/t15-,16+/m0/s1
• InChIKey: XSSHZBDDRYAFIF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.903419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9467454
• LogD (pH = 7.4): -1.7747518
• Log P: 0.35772586
• Molar Refractivity: 97.5226 cm^3
• Polarizability: 38.31694 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: 0.45
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6