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8-[4-(dimethylamino)pyrimidin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

ChemBase ID: 340251
Molecular Formular: C18H29N5O2
Molecular Mass: 347.45516
Monoisotopic Mass: 347.23212519
SMILES and InChIs

SMILES:
n1c(N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)nccc1N(C)C
Canonical SMILES:
CCCN1CC2(CC1C(=O)O)CCN(CC2)c1nccc(n1)N(C)C
InChI:
InChI=1S/C18H29N5O2/c1-4-9-23-13-18(12-14(23)16(24)25)6-10-22(11-7-18)17-19-8-5-15(20-17)21(2)3/h5,8,14H,4,6-7,9-13H2,1-3H3,(H,24,25)
InChIKey:
LXGVHIXHLPAPOC-UHFFFAOYSA-N

Cite this record

CBID:340251 http://www.chembase.cn/molecule-340251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[4-(dimethylamino)pyrimidin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
IUPAC Traditional name
8-[4-(dimethylamino)pyrimidin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
Synonyms
8-[4-(dimethylamino)-2-pyrimidinyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13846020 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)
Acid pKa 1.2142714  H Acceptors
H Donor LogD (pH = 5.5) -1.4197344 
LogD (pH = 7.4) -0.36436385  Log P -0.24035054 
Molar Refractivity 99.8771 cm3 Polarizability 37.19174 Å3
Polar Surface Area 72.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.91  LOG S -6.29 
Polar Surface Area 72.8 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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