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1,4-dimethyl-9-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

ChemBase ID: 470426
Molecular Formular: C19H33N3S
Molecular Mass: 335.55042
Monoisotopic Mass: 335.23951907
SMILES and InChIs

SMILES:
C12(N(CCN(C1)C)C)CCN(Cc1sc(cc1)CC(C)C)CC2
Canonical SMILES:
CC(Cc1ccc(s1)CN1CCC2(CC1)CN(C)CCN2C)C
InChI:
InChI=1S/C19H33N3S/c1-16(2)13-17-5-6-18(23-17)14-22-9-7-19(8-10-22)15-20(3)11-12-21(19)4/h5-6,16H,7-15H2,1-4H3
InChIKey:
BUFVYTQZECILBK-UHFFFAOYSA-N

Cite this record

CBID:470426 http://www.chembase.cn/molecule-470426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl-9-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
IUPAC Traditional name
1,4-dimethyl-9-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
Synonyms
9-[(5-isobutyl-2-thienyl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -3.1622155  LogD (pH = 7.4) -0.2875111 
Log P 3.4472356  Molar Refractivity 101.6113 cm3
Polarizability 39.658092 Å3 Polar Surface Area 9.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.32  LOG S -3.47 
Polar Surface Area 9.72 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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