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9-[2-(ethylsulfanyl)propanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

ChemBase ID: 470827
Molecular Formular: C21H31N3O2S
Molecular Mass: 389.55474
Monoisotopic Mass: 389.21369825
SMILES and InChIs

SMILES:
N1(C(=O)CCC2(C1)CCN(C(=O)C(SCC)C)CC2)CCc1cnccc1
Canonical SMILES:
CCSC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)C
InChI:
InChI=1S/C21H31N3O2S/c1-3-27-17(2)20(26)23-13-9-21(10-14-23)8-6-19(25)24(16-21)12-7-18-5-4-11-22-15-18/h4-5,11,15,17H,3,6-10,12-14,16H2,1-2H3
InChIKey:
CGTDEOZUJDVSSK-UHFFFAOYSA-N

Cite this record

CBID:470827 http://www.chembase.cn/molecule-470827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[2-(ethylsulfanyl)propanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
9-[2-(ethylsulfanyl)propanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
Synonyms
9-[2-(ethylthio)propanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 34022712 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) 1.4415572  LogD (pH = 7.4) 1.5311326 
Log P 1.5324379  Molar Refractivity 110.404 cm3
Polarizability 42.918148 Å3 Polar Surface Area 53.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.15  LOG S -2.58 
Polar Surface Area 53.51 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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