8-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 369951
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: CC(CCn1c(CN2CCN3C(C2)C(=O)NCC3=O)nc2c1cccc2)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)7-8-24-16-6-4-3-5-15(16)22-18(24)13-23-9-10-25-17(12-23)20(27)21-11-19(25)26/h3-6,14,17H,7-13H2,1-2H3,(H,21,27)
• InChIKey: QKCBUDDHZUUZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-{[1-(3-methylbutyl)-1,3-benzodiazol-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-{[1-(3-methylbutyl)-1H-benzimidazol-2-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.318563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5313794
• LogD (pH = 7.4): 0.9804046
• Log P: 0.99067736
• Molar Refractivity: 102.4681 cm^3
• Polarizability: 40.986057 Å^3
• Polar Surface Area: 70.47 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: 2.48
• LOG S: -4.01
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5