8-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 633121
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(C(=O)N2CC3N(CC2)CCNC3=O)c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C16H19N5O2/c1-10-18-12-4-2-3-11(14(12)19-10)16(23)21-8-7-20-6-5-17-15(22)13(20)9-21/h2-4,13H,5-9H2,1H3,(H,17,22)(H,18,19)
• InChIKey: JSPDXACJNQYTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80156416
• LogD (pH = 7.4): -0.541361
• Log P: -0.5371712
• Molar Refractivity: 84.9109 cm^3
• Polarizability: 33.41806 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -2.09
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 1