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8-(1H-indazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
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ChemBase ID:
340791
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Molecular Formular:
C20H26N4O3
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Molecular Mass:
370.44544
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Monoisotopic Mass:
370.20049071
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SMILES and InChIs
SMILES:
c1(n[nH]c2c1cccc2)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
Canonical SMILES:
CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1n[nH]c2c1cccc2)C
InChI:
InChI=1S/C20H26N4O3/c1-3-6-14(2)24-13-20(27-19(24)26)9-11-23(12-10-20)18(25)17-15-7-4-5-8-16(15)21-22-17/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,21,22)
InChIKey:
SFYBZLVEWZRYII-UHFFFAOYSA-N
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Cite this record
CBID:340791 http://www.chembase.cn/molecule-340791.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-(1H-indazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
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IUPAC Traditional name
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8-(1H-indazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
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Synonyms
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8-(1H-indazol-3-ylcarbonyl)-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
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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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10.198609
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.3458512
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LogD (pH = 7.4)
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2.3451867
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Log P
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2.3458598
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Molar Refractivity
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102.1318 cm3
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Polarizability
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40.03024 Å3
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Polar Surface Area
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78.53 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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2.02
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LOG S
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-3.63
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Polar Surface Area
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78.53 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