(7S,9aR)-N-(3-fluorophenyl)-7,8-dimethyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 442578
• Molecular Formular: C16H19FN4O3
• Molecular Mass: 334.3454632
• Monoisotopic Mass: 334.14411871
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)C)CCN(C(=O)Nc1cc(F)ccc1)C2
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)C)C
• InChI: InChI=1S/C16H19FN4O3/c1-10-14(22)21-7-6-20(9-13(21)15(23)19(10)2)16(24)18-12-5-3-4-11(17)8-12/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,18,24)/t10-,13+/m0/s1
• InChIKey: OYMWKCBCYXZCLY-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9aR)-N-(3-fluorophenyl)-7,8-dimethyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: (7S,9aR)-N-(3-fluorophenyl)-7,8-dimethyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: (7S,9aR)-N-(3-fluorophenyl)-7,8-dimethyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.858012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.141921
• LogD (pH = 7.4): 0.14191957
• Log P: 0.14192101
• Molar Refractivity: 85.3091 cm^3
• Polarizability: 31.834759 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -1.69
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1