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

• ChemBase ID: 325949
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H23N3O4/c1-3-4-14-18(24)21-10-9-20(11-15(21)16(22)19-14)17(23)12-5-7-13(25-2)8-6-12/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: ZTJWJKPMWJXXNI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.832808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5314364
• LogD (pH = 7.4): 0.53129625
• Log P: 0.5314383
• Molar Refractivity: 91.3229 cm^3
• Polarizability: 35.108814 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: 1.74
• LOG S: -1.07
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 1