8-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 576292
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: C12C(=O)NCCN1CCN(C2)C/C(=C/c1c(ccc(c1)Cl)O)/C
• Canonical SMILES: C/C(=C\c1cc(Cl)ccc1O)/CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C17H22ClN3O2/c1-12(8-13-9-14(18)2-3-16(13)22)10-20-6-7-21-5-4-19-17(23)15(21)11-20/h2-3,8-9,15,22H,4-7,10-11H2,1H3,(H,19,23)/b12-8+
• InChIKey: SSSNEAOIWPQYBP-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2251574
• LogD (pH = 7.4): 1.4274201
• Log P: 1.6426573
• Molar Refractivity: 92.6169 cm^3
• Polarizability: 35.689926 Å^3
• Polar Surface Area: 55.81 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: 3.2
• LOG S: -3.8
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3