4-chlorophenyl (7S,9aR)-7-[(1R)-1-hydroxyethyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 380162
• Molecular Formular: C16H18ClN3O5
• Molecular Mass: 367.78422
• Monoisotopic Mass: 367.09349837
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O5/c1-9(21)13-15(23)20-7-6-19(8-12(20)14(22)18-13)16(24)25-11-4-2-10(17)3-5-11/h2-5,9,12-13,21H,6-8H2,1H3,(H,18,22)/t9-,12-,13+/m1/s1
• InChIKey: URTSKTZPDXEVML-WQAKAFBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl (7S,9aR)-7-[(1R)-1-hydroxyethyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: 4-chlorophenyl (7S,9aR)-7-[(1R)-1-hydroxyethyl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: 4-chlorophenyl (7S,9aR)-7-[(1R)-1-hydroxyethyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.100194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11879369
• LogD (pH = 7.4): 0.11803683
• Log P: 0.11880335
• Molar Refractivity: 87.2327 cm^3
• Polarizability: 34.25775 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -1.68
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3