1-(4,5-dimethyl-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}thiophen-2-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 460025
• Molecular Formular: C16H23N7OS
• Molecular Mass: 361.46512
• Monoisotopic Mass: 361.16847939
• SMILES: c1(c(C(=O)N2CC3N(CC2)CCN(C3)C)c(c(s1)C)C)n1nnnc1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1c(sc(c1C)C)n1cnnn1
• InChI: InChI=1S/C16H23N7OS/c1-11-12(2)25-16(23-10-17-18-19-23)14(11)15(24)22-7-6-21-5-4-20(3)8-13(21)9-22/h10,13H,4-9H2,1-3H3
• InChIKey: IZDXPRAXWKJXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethyl-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}thiophen-2-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(4,5-dimethyl-3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}thiophen-2-yl)-1,2,3,4-tetrazole
• Synonyms: 2-{[4,5-dimethyl-2-(1H-tetrazol-1-yl)-3-thienyl]carbonyl}-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.51
• LOG S: -3.13
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -1.1263622
• LogD (pH = 7.4): 0.60856426
• Log P: 1.168389
• Molar Refractivity: 99.9983 cm^3
• Polarizability: 36.410564 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0