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1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
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ChemBase ID:
360324
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Molecular Formular:
C17H20N6O2
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Molecular Mass:
340.3797
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Monoisotopic Mass:
340.16477391
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SMILES and InChIs
SMILES:
n1c([nH]nc1CCC(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1)N
Canonical SMILES:
O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)CCc1n[nH]c(n1)N
InChI:
InChI=1S/C17H20N6O2/c18-16-20-13(21-22-16)5-6-14(24)23-9-7-17(8-10-23)11-3-1-2-4-12(11)19-15(17)25/h1-4H,5-10H2,(H,19,25)(H3,18,20,21,22)
InChIKey:
CAYCHAYIIHNUSX-UHFFFAOYSA-N
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Cite this record
CBID:360324 http://www.chembase.cn/molecule-360324.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
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IUPAC Traditional name
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1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1H-spiro[indole-3,4'-piperidine]-2-one
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Synonyms
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1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]spiro[indole-3,4'-piperidin]-2(1H)-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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8.454667
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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0.8259313
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LogD (pH = 7.4)
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0.8220983
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Log P
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0.8581381
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Molar Refractivity
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95.4237 cm3
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Polarizability
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34.546715 Å3
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Polar Surface Area
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117.0 Å2
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Rotatable Bonds
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3
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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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3
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Log P
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0.46
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LOG S
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-2.08
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Polar Surface Area
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117.0 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent