8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 769281
• Molecular Formular: C15H26N4O2S
• Molecular Mass: 326.45754
• Monoisotopic Mass: 326.17764709
• SMILES: C12CN(C(=O)CSCCN3CCCC3)CCN1CCNC2=O
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)NCC2)CSCCN1CCCC1
• InChI: InChI=1S/C15H26N4O2S/c20-14(12-22-10-9-17-4-1-2-5-17)19-8-7-18-6-3-16-15(21)13(18)11-19/h13H,1-12H2,(H,16,21)
• InChIKey: PMLQZBVJYSPGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1912193
• LogD (pH = 7.4): -2.5048573
• Log P: -1.0223373
• Molar Refractivity: 89.1327 cm^3
• Polarizability: 34.72432 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.39
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5