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2-(prop-2-en-1-yl)-9-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

ChemBase ID: 470354
Molecular Formular: C16H24N6O2
Molecular Mass: 332.40076
Monoisotopic Mass: 332.19607404
SMILES and InChIs

SMILES:
n1(nnnc1)[C@H](C(=O)N1CCC2(CN(C(=O)CC2)CC=C)CC1)C
Canonical SMILES:
C=CCN1CC2(CCN(CC2)C(=O)[C@@H](n2cnnn2)C)CCC1=O
InChI:
InChI=1S/C16H24N6O2/c1-3-8-21-11-16(5-4-14(21)23)6-9-20(10-7-16)15(24)13(2)22-12-17-18-19-22/h3,12-13H,1,4-11H2,2H3/t13-/m0/s1
InChIKey:
APARVHBSSCEZJW-ZDUSSCGKSA-N

Cite this record

CBID:470354 http://www.chembase.cn/molecule-470354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(prop-2-en-1-yl)-9-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
2-(prop-2-en-1-yl)-9-[(2S)-2-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
Synonyms
2-allyl-9-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.34433842  LogD (pH = 7.4) -0.34433806 
Log P -0.34433806  Molar Refractivity 102.0535 cm3
Polarizability 33.79562 Å3 Polar Surface Area 84.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.43  LOG S -1.99 
Polar Surface Area 84.22 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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