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

• ChemBase ID: 698706
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)C(C)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)15-18(24)21-9-8-20(10-14(21)16(22)19-15)17(23)12-4-6-13(25-3)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: OEVAMNWZCFHGLE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.796522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45184037
• LogD (pH = 7.4): 0.45168805
• Log P: 0.45184243
• Molar Refractivity: 91.1935 cm^3
• Polarizability: 35.108814 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -1.1
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 1