(3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-(thiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 862758
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C19H19N3O4S/c23-13-5-3-12(4-6-13)10-14-18(25)22-8-7-21(11-15(22)17(24)20-14)19(26)16-2-1-9-27-16/h1-6,9,14-15,23H,7-8,10-11H2,(H,20,24)/t14-,15+/m0/s1
• InChIKey: FFPSGWKPTOOEMD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-(thiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-(thiophene-2-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-(4-hydroxybenzyl)-8-(2-thienylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.98
• LOG S: -1.73
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 99.2245 cm^3
• Polarizability: 37.81314 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.472233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9876152
• LogD (pH = 7.4): 0.98404706
• Log P: 0.9876609