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1-(2-methoxyethyl)-8-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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ChemBase ID:
350182
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Molecular Formular:
C21H32N4O3
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Molecular Mass:
388.50378
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Monoisotopic Mass:
388.2474409
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SMILES and InChIs
SMILES:
N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(C)C)CCOC)Cc1cnccc1
Canonical SMILES:
COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC(C)C)Cc1cccnc1
InChI:
InChI=1S/C21H32N4O3/c1-17(2)6-10-23-11-7-21(8-12-23)19(26)24(16-18-5-4-9-22-15-18)20(27)25(21)13-14-28-3/h4-5,9,15,17H,6-8,10-14,16H2,1-3H3
InChIKey:
OGUNFPZQFSVBLR-UHFFFAOYSA-N
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Cite this record
CBID:350182 http://www.chembase.cn/molecule-350182.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-methoxyethyl)-8-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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IUPAC Traditional name
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1-(2-methoxyethyl)-8-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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Synonyms
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1-(2-methoxyethyl)-8-(3-methylbutyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-2.1557689
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LogD (pH = 7.4)
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-0.87422067
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Log P
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1.3228282
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Molar Refractivity
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108.2518 cm3
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Polarizability
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42.078995 Å3
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Polar Surface Area
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65.98 Å2
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Rotatable Bonds
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8
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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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0
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Log P
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1.35
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LOG S
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-2.11
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Polar Surface Area
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65.98 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