(3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(3-methoxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 392595
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H25N3O4/c1-29-18-4-2-3-16(11-18)13-24-9-10-25-20(14-24)21(27)23-19(22(25)28)12-15-5-7-17(26)8-6-15/h2-8,11,19-20,26H,9-10,12-14H2,1H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: HVNNAYXPFUPTCW-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(3-methoxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(3-methoxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-(4-hydroxybenzyl)-8-(3-methoxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.486483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34787712
• LogD (pH = 7.4): 1.4800925
• Log P: 1.5605125
• Molar Refractivity: 108.4687 cm^3
• Polarizability: 42.1091 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -0.67
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4