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

• ChemBase ID: 692181
• Molecular Formular: C15H17FN4O4
• Molecular Mass: 336.3182832
• Monoisotopic Mass: 336.12338326
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CO)CN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C15H17FN4O4/c16-9-2-1-3-10(6-9)17-15(24)19-4-5-20-12(7-19)13(22)18-11(8-21)14(20)23/h1-3,6,11-12,21H,4-5,7-8H2,(H,17,24)(H,18,22)/t11-,12+/m0/s1
• InChIKey: ZJVPFGZERATUDG-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.904721
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1286802
• LogD (pH = 7.4): -1.1298666
• Log P: -1.128665
• Molar Refractivity: 81.9561 cm^3
• Polarizability: 30.701818 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.01
• LOG S: -1.11
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 2