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8-cyclopropanecarbonyl-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
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ChemBase ID:
341437
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Molecular Formular:
C21H27FN2O3
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Molecular Mass:
374.4490832
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Monoisotopic Mass:
374.20057095
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SMILES and InChIs
SMILES:
N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1c(ccc(c1)C)F
Canonical SMILES:
OC(=O)C1CC2(CN1Cc1cc(C)ccc1F)CCN(CC2)C(=O)C1CC1
InChI:
InChI=1S/C21H27FN2O3/c1-14-2-5-17(22)16(10-14)12-24-13-21(11-18(24)20(26)27)6-8-23(9-7-21)19(25)15-3-4-15/h2,5,10,15,18H,3-4,6-9,11-13H2,1H3,(H,26,27)
InChIKey:
JPBMSRKCQKSXKV-UHFFFAOYSA-N
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Cite this record
CBID:341437 http://www.chembase.cn/molecule-341437.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-cyclopropanecarbonyl-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
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IUPAC Traditional name
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8-cyclopropanecarbonyl-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
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Synonyms
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8-(cyclopropylcarbonyl)-2-(2-fluoro-5-methylbenzyl)-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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1.5439334
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.069750085
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LogD (pH = 7.4)
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-0.07510446
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Log P
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-0.06978907
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Molar Refractivity
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100.2942 cm3
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Polarizability
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38.62466 Å3
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Polar Surface Area
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60.85 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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4
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H Donor
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1
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Log P
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1.99
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LOG S
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-5.7
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Polar Surface Area
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60.85 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