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2-[2,4-dioxo-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
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ChemBase ID:
460167
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Molecular Formular:
C21H25N5O3S
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Molecular Mass:
427.5199
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Monoisotopic Mass:
427.16781069
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SMILES and InChIs
SMILES:
N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccccc1)CC(=O)N
Canonical SMILES:
NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)CCc1ccccc1
InChI:
InChI=1S/C21H25N5O3S/c22-17(27)14-25-19(28)21(7-11-24(12-8-21)15-18-23-9-13-30-18)26(20(25)29)10-6-16-4-2-1-3-5-16/h1-5,9,13H,6-8,10-12,14-15H2,(H2,22,27)
InChIKey:
KABDLXLOEPWIRU-UHFFFAOYSA-N
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Cite this record
CBID:460167 http://www.chembase.cn/molecule-460167.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2,4-dioxo-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
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IUPAC Traditional name
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2-[2,4-dioxo-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
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Synonyms
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2-[2,4-dioxo-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide
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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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15.662194
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.2820722
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LogD (pH = 7.4)
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0.19094165
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Log P
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0.3926923
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Molar Refractivity
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112.7528 cm3
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Polarizability
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43.54424 Å3
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Polar Surface Area
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99.84 Å2
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Rotatable Bonds
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7
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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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1
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Log P
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0.59
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LOG S
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-2.73
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Polar Surface Area
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99.84 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent