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8-{5-[ethyl(methyl)carbamoyl]pyridin-2-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
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ChemBase ID:
321445
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Molecular Formular:
C18H26N4O3
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Molecular Mass:
346.42404
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Monoisotopic Mass:
346.20049071
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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
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Cite this record
CBID:321445 http://www.chembase.cn/molecule-321445.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-{5-[ethyl(methyl)carbamoyl]pyridin-2-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
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IUPAC Traditional name
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8-{5-[ethyl(methyl)carbamoyl]pyridin-2-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
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Synonyms
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8-(5-{[ethyl(methyl)amino]carbonyl}-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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1.3765693
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-1.7475187
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LogD (pH = 7.4)
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-1.6611167
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Log P
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-1.6603239
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Molar Refractivity
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95.7344 cm3
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Polarizability
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36.115086 Å3
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Polar Surface Area
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85.77 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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-0.22
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LOG S
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-4.92
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Polar Surface Area
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85.77 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent