phenyl (7S,9aR)-7-(cyclohexylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 665716
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccccc1
• InChI: InChI=1S/C21H27N3O4/c25-19-18-14-23(21(27)28-16-9-5-2-6-10-16)11-12-24(18)20(26)17(22-19)13-15-7-3-1-4-8-15/h2,5-6,9-10,15,17-18H,1,3-4,7-8,11-14H2,(H,22,25)/t17-,18+/m0/s1
• InChIKey: BPQGXZSEDBMXDB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl (7S,9aR)-7-(cyclohexylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: phenyl (7S,9aR)-7-(cyclohexylmethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: phenyl (7S,9aR)-7-(cyclohexylmethyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.085075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.269183
• LogD (pH = 7.4): 2.2691045
• Log P: 2.2691839
• Molar Refractivity: 102.1398 cm^3
• Polarizability: 40.097885 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: 3.68
• LOG S: -3.06
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4