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

• ChemBase ID: 694952
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1c2nsnc2ccc1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1cccc2c1nsn2
• InChI: InChI=1S/C15H19N5OS/c1-18-5-7-20-8-6-19(10-13(20)15(18)21)9-11-3-2-4-12-14(11)17-22-16-12/h2-4,13H,5-10H2,1H3
• InChIKey: MQKROCYFVRWPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.989634
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.96576506
• LogD (pH = 7.4): 0.68809265
• Log P: 1.0642154
• Molar Refractivity: 86.6097 cm^3
• Polarizability: 34.16814 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -3.55
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2