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2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethan-1-one
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ChemBase ID:
340879
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Molecular Formular:
C20H29N7O
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Molecular Mass:
383.49056
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Monoisotopic Mass:
383.24335858
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SMILES and InChIs
SMILES:
n1(c(nnn1)N)CC(=O)N1CC2(CN(CCCc3ccccc3)CCC2)CC1
Canonical SMILES:
O=C(N1CCC2(C1)CCCN(C2)CCCc1ccccc1)Cn1nnnc1N
InChI:
InChI=1S/C20H29N7O/c21-19-22-23-24-27(19)14-18(28)26-13-10-20(16-26)9-5-12-25(15-20)11-4-8-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2,(H2,21,22,24)
InChIKey:
OEJWJSYRAGUNGD-UHFFFAOYSA-N
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Cite this record
CBID:340879 http://www.chembase.cn/molecule-340879.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethan-1-one
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IUPAC Traditional name
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2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethanone
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Synonyms
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1-{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]ethyl}-1H-tetrazol-5-amine
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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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17.289204
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-2.0364528
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LogD (pH = 7.4)
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-0.70382124
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Log P
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1.3319138
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Molar Refractivity
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122.1587 cm3
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Polarizability
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41.270103 Å3
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Polar Surface Area
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93.17 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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2.1
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LOG S
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-2.99
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Polar Surface Area
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93.17 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent