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2-(3-methoxypropyl)-9-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

ChemBase ID: 360210
Molecular Formular: C19H33N5O2
Molecular Mass: 363.49762
Monoisotopic Mass: 363.26342532
SMILES and InChIs

SMILES:
c1(n(cnn1)C(C)C)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
Canonical SMILES:
COCCCN1CC2(CCN(CC2)Cc2nncn2C(C)C)CCC1=O
InChI:
InChI=1S/C19H33N5O2/c1-16(2)24-15-20-21-17(24)13-22-10-7-19(8-11-22)6-5-18(25)23(14-19)9-4-12-26-3/h15-16H,4-14H2,1-3H3
InChIKey:
SMLGJOAWAFUYNJ-UHFFFAOYSA-N

Cite this record

CBID:360210 http://www.chembase.cn/molecule-360210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxypropyl)-9-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
9-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
Synonyms
9-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16775382 external link Add to cart
Data Source Data ID Price
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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) -1.8033056  LogD (pH = 7.4) -0.37337732 
Log P -0.19652604  Molar Refractivity 104.2338 cm3
Polarizability 39.469032 Å3 Polar Surface Area 63.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.94  LOG S -2.65 
Polar Surface Area 63.49 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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