8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 539322
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CC3N(CC2)CCNC3=O)cc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C19H21N5O3/c25-17-15-11-24(10-9-23(15)8-7-20-17)19(26)14-5-1-12(2-6-14)16-21-18(27-22-16)13-3-4-13/h1-2,5-6,13,15H,3-4,7-11H2,(H,20,25)
• InChIKey: NOGZDGIAKYPTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.060792
• LogD (pH = 7.4): 1.1166432
• Log P: 1.1174042
• Molar Refractivity: 109.4268 cm^3
• Polarizability: 37.474888 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -2.67
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 3