4-methylphenyl (7S,9aR)-7-(4-aminobutyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 522664
• 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)Oc1ccc(cc1)C)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O4/c1-13-5-7-14(8-6-13)27-19(26)22-10-11-23-16(12-22)17(24)21-15(18(23)25)4-2-3-9-20/h5-8,15-16H,2-4,9-12,20H2,1H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: ISPDDVSJKVSPDY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl (7S,9aR)-7-(4-aminobutyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: 4-methylphenyl (7S,9aR)-7-(4-aminobutyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: 4-methylphenyl (7S,9aR)-7-(4-aminobutyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.145307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4970942
• LogD (pH = 7.4): -2.069329
• Log P: 0.22305757
• Molar Refractivity: 98.8188 cm^3
• Polarizability: 38.60207 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: 1.23
• LOG S: -1.21
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 6