naphthalen-1-yl (7S,9aR)-6,9-dioxo-7-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 576025
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-2-6-16-20(26)24-12-11-23(13-17(24)19(25)22-16)21(27)28-18-10-5-8-14-7-3-4-9-15(14)18/h3-5,7-10,16-17H,2,6,11-13H2,1H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: LLPBENPGPVUJNV-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-yl (7S,9aR)-6,9-dioxo-7-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: naphthalen-1-yl (7S,9aR)-6,9-dioxo-7-propyl-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: 1-naphthyl (7S,9aR)-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.040839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1016603
• LogD (pH = 7.4): 2.1015735
• Log P: 2.1016614
• Molar Refractivity: 102.0406 cm^3
• Polarizability: 40.930588 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: 3.26
• LOG S: -2.51
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2