(3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(4-phenylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 481870
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-14(26)19-22(29)25-12-11-24(13-18(25)20(27)23-19)21(28)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,18-19,26H,11-13H2,1H3,(H,23,27)/t14-,18-,19+/m1/s1
• InChIKey: VBWGRKXZLZQXQD-ZMYBRWDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(4-phenylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(4-phenylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-(4-biphenylylcarbonyl)-3-[(1R)-1-hydroxyethyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.723737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7389065
• LogD (pH = 7.4): 0.7387264
• Log P: 0.7389089
• Molar Refractivity: 106.8334 cm^3
• Polarizability: 42.25716 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.17
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3