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8-(2-hydroxy-4-methylbenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
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ChemBase ID:
370935
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Molecular Formular:
C20H28N2O4
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Molecular Mass:
360.44732
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Monoisotopic Mass:
360.20490739
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SMILES and InChIs
SMILES:
c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)c(cc(cc1)C)O
Canonical SMILES:
CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc(cc1O)C
InChI:
InChI=1S/C20H28N2O4/c1-3-8-22-13-20(12-16(22)19(25)26)6-9-21(10-7-20)18(24)15-5-4-14(2)11-17(15)23/h4-5,11,16,23H,3,6-10,12-13H2,1-2H3,(H,25,26)
InChIKey:
BJRQRJLWSBEWJJ-UHFFFAOYSA-N
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Cite this record
CBID:370935 http://www.chembase.cn/molecule-370935.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-(2-hydroxy-4-methylbenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
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IUPAC Traditional name
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8-(2-hydroxy-4-methylbenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
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Synonyms
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8-(2-hydroxy-4-methylbenzoyl)-2-propyl-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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1.357537
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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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0.3606914
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LogD (pH = 7.4)
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0.30763698
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Log P
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0.3611279
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Molar Refractivity
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99.99 cm3
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Polarizability
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38.22961 Å3
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Polar Surface Area
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81.08 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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1.82
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LOG S
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-4.87
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Polar Surface Area
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81.08 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