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9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

ChemBase ID: 322497
Molecular Formular: C19H31N5O2S
Molecular Mass: 393.54674
Monoisotopic Mass: 393.21984626
SMILES and InChIs

SMILES:
N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CCSC)CC2)CCc1nc[nH]c1
Canonical SMILES:
CSCC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)N
InChI:
InChI=1S/C19H31N5O2S/c1-27-11-4-16(20)18(26)23-9-6-19(7-10-23)5-2-17(25)24(13-19)8-3-15-12-21-14-22-15/h12,14,16H,2-11,13,20H2,1H3,(H,21,22)/t16-/m0/s1
InChIKey:
GWSXCTWIXRUDRN-INIZCTEOSA-N

Cite this record

CBID:322497 http://www.chembase.cn/molecule-322497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
Synonyms
2-[2-(1H-imidazol-4-yl)ethyl]-9-L-methionyl-2,9-diazaspiro[5.5]undecan-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.101827  H Acceptors
H Donor LogD (pH = 5.5) -3.932743 
LogD (pH = 7.4) -1.5749224  Log P -0.47784236 
Molar Refractivity 108.1083 cm3 Polarizability 42.168247 Å3
Polar Surface Area 95.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.4  LOG S -2.41 
Polar Surface Area 95.32 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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