3-(2,3-dihydro-1H-isoindol-2-yl)-1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propan-1-one

• ChemBase ID: 683535
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: N1(C(=O)CCN2Cc3c(C2)cccc3)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H28N4O/c1-20-8-9-22-10-11-23(15-18(22)14-20)19(24)6-7-21-12-16-4-2-3-5-17(16)13-21/h2-5,18H,6-15H2,1H3
• InChIKey: GRDZGMOMOGATLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-isoindol-2-yl)-1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propan-1-one
• IUPAC Traditional name: 3-(1,3-dihydroisoindol-2-yl)-1-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propan-1-one
• Synonyms: 2-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.0010743
• LogD (pH = 7.4): -0.49580163
• Log P: 0.77528167
• Molar Refractivity: 97.3253 cm^3
• Polarizability: 37.870377 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -3.36
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 3