phenyl (7S,9aR)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 657913
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O5/c1-29-16-9-7-15(8-10-16)13-18-21(27)25-12-11-24(14-19(25)20(26)23-18)22(28)30-17-5-3-2-4-6-17/h2-10,18-19H,11-14H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: JIGZMNASDOGFSN-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.798281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6437467
• LogD (pH = 7.4): 1.643595
• Log P: 1.6437488
• Molar Refractivity: 107.5476 cm^3
• Polarizability: 41.894516 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -2.38
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4