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1-methyl-2-oxo-8-(1H-pyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
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ChemBase ID:
322834
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Molecular Formular:
C14H18N4O4
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Molecular Mass:
306.31712
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Monoisotopic Mass:
306.13280508
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SMILES and InChIs
SMILES:
C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1n[nH]cc1)CC2
Canonical SMILES:
OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1n[nH]cc1)C
InChI:
InChI=1S/C14H18N4O4/c1-17-11(19)8-9(13(21)22)14(17)3-6-18(7-4-14)12(20)10-2-5-15-16-10/h2,5,9H,3-4,6-8H2,1H3,(H,15,16)(H,21,22)
InChIKey:
CSQLMJVIVHETMM-UHFFFAOYSA-N
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Cite this record
CBID:322834 http://www.chembase.cn/molecule-322834.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-methyl-2-oxo-8-(1H-pyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
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IUPAC Traditional name
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1-methyl-2-oxo-8-(1H-pyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
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Synonyms
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1-methyl-2-oxo-8-(1H-pyrazol-3-ylcarbonyl)-1,8-diazaspiro[4.5]decane-4-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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3.7738333
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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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LogD (pH = 5.5)
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-2.9832535
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LogD (pH = 7.4)
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-4.5304003
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Log P
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-1.2556033
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Molar Refractivity
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76.8383 cm3
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Polarizability
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28.828697 Å3
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Polar Surface Area
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106.6 Å2
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Rotatable Bonds
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2
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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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-2.1
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LOG S
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-0.95
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Polar Surface Area
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106.6 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent