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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 and InChIs

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

Cite this record

CBID:460025 http://www.chembase.cn/molecule-460025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
H Donor Log P 1.51 
LOG S -3.13  Polar Surface Area 70.39 Å2
Rotatable Bonds H Acceptors
LogD (pH = 5.5) -1.1263622  LogD (pH = 7.4) 0.60856426 
Log P 1.168389  Molar Refractivity 99.9983 cm3
Polarizability 36.410564 Å3 Polar Surface Area 70.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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