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8-[(2E)-4-methylpent-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

ChemBase ID: 340544
Molecular Formular: C23H34N4O2
Molecular Mass: 398.54166
Monoisotopic Mass: 398.26817635
SMILES and InChIs

SMILES:
N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/C(C)C)CC(C)C)Cc1ncccc1
Canonical SMILES:
CC(CN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/C(C)C)Cc1ccccn1)C
InChI:
InChI=1S/C23H34N4O2/c1-18(2)8-7-13-25-14-10-23(11-15-25)21(28)26(17-20-9-5-6-12-24-20)22(29)27(23)16-19(3)4/h5-9,12,18-19H,10-11,13-17H2,1-4H3/b8-7+
InChIKey:
VFYCRBAGNRIVBV-BQYQJAHWSA-N

Cite this record

CBID:340544 http://www.chembase.cn/molecule-340544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[(2E)-4-methylpent-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
IUPAC Traditional name
8-[(2E)-4-methylpent-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
Synonyms
1-isobutyl-8-[(2E)-4-methyl-2-penten-1-yl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13891130 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) -0.039965738  LogD (pH = 7.4) 1.7071296 
Log P 2.9341333  Molar Refractivity 115.9939 cm3
Polarizability 44.819454 Å3 Polar Surface Area 56.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.83  LOG S -3.75 
Polar Surface Area 56.75 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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