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

• ChemBase ID: 317015
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(C(=O)c1c(OC)cccc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H26N4O4/c1-27-16-8-3-2-6-13(16)18(25)22-10-11-23-15(12-22)17(24)21-14(19(23)26)7-4-5-9-20/h2-3,6,8,14-15H,4-5,7,9-12,20H2,1H3,(H,21,24)/t14-,15+/m0/s1
• InChIKey: JYNXKYWDYQGVJA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5912535
• LogD (pH = 7.4): -3.1632476
• Log P: -0.87900525
• Molar Refractivity: 99.5101 cm^3
• Polarizability: 38.47333 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -0.14
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5