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8-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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ChemBase ID:
340928
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Molecular Formular:
C25H32N4O5
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Molecular Mass:
468.54538
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Monoisotopic Mass:
468.23727014
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SMILES and InChIs
SMILES:
N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)OC)CCOC)Cc1cnccc1
Canonical SMILES:
COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)OC)OC)Cc1cccnc1
InChI:
InChI=1S/C25H32N4O5/c1-32-14-13-29-24(31)28(18-20-5-4-10-26-16-20)23(30)25(29)8-11-27(12-9-25)17-19-6-7-21(33-2)22(15-19)34-3/h4-7,10,15-16H,8-9,11-14,17-18H2,1-3H3
InChIKey:
FDWORYVWNZICNB-UHFFFAOYSA-N
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Cite this record
CBID:340928 http://www.chembase.cn/molecule-340928.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-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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8-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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Synonyms
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8-(3,4-dimethoxybenzyl)-1-(2-methoxyethyl)-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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7
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H Donor
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0
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LogD (pH = 5.5)
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-1.5871454
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LogD (pH = 7.4)
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0.2577199
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Log P
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1.1210407
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Molar Refractivity
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127.3686 cm3
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Polarizability
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49.3572 Å3
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Polar Surface Area
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84.44 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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0
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Log P
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0.98
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LOG S
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-1.95
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Polar Surface Area
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84.44 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