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8-{5-[ethyl(methyl)carbamoyl]pyridin-2-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

ChemBase ID: 321445
Molecular Formular: C18H26N4O3
Molecular Mass: 346.42404
Monoisotopic Mass: 346.20049071
SMILES and InChIs

SMILES:
C(=O)(c1cnc(N2CCC3(CC(NC3)C(=O)O)CC2)cc1)N(CC)C
Canonical SMILES:
CCN(C(=O)c1ccc(nc1)N1CCC2(CC1)CNC(C2)C(=O)O)C
InChI:
InChI=1S/C18H26N4O3/c1-3-21(2)16(23)13-4-5-15(19-11-13)22-8-6-18(7-9-22)10-14(17(24)25)20-12-18/h4-5,11,14,20H,3,6-10,12H2,1-2H3,(H,24,25)
InChIKey:
JWGPAIFJKOOWQZ-UHFFFAOYSA-N

Cite this record

CBID:321445 http://www.chembase.cn/molecule-321445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-{5-[ethyl(methyl)carbamoyl]pyridin-2-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
IUPAC Traditional name
8-{5-[ethyl(methyl)carbamoyl]pyridin-2-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
Synonyms
8-(5-{[ethyl(methyl)amino]carbonyl}-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11152906 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 1.3765693  H Acceptors
H Donor LogD (pH = 5.5) -1.7475187 
LogD (pH = 7.4) -1.6611167  Log P -1.6603239 
Molar Refractivity 95.7344 cm3 Polarizability 36.115086 Å3
Polar Surface Area 85.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.22  LOG S -4.92 
Polar Surface Area 85.77 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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