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3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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ChemBase ID:
322894
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Molecular Formular:
C28H30N4O2
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Molecular Mass:
454.5634
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Monoisotopic Mass:
454.23687622
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SMILES and InChIs
SMILES:
N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(nccc3)ccc1)CC2)CC)C1Cc2c(C1)cccc2
Canonical SMILES:
CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc2c1cccn2)C1Cc2c(C1)cccc2
InChI:
InChI=1S/C28H30N4O2/c1-2-31-27(34)32(23-17-20-7-3-4-8-21(20)18-23)26(33)28(31)12-15-30(16-13-28)19-22-9-5-11-25-24(22)10-6-14-29-25/h3-11,14,23H,2,12-13,15-19H2,1H3
InChIKey:
WIMUAHKXUCEGMG-UHFFFAOYSA-N
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Cite this record
CBID:322894 http://www.chembase.cn/molecule-322894.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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IUPAC Traditional name
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3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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Synonyms
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3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(5-quinolinylmethyl)-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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4
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H Donor
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0
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LogD (pH = 5.5)
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0.34858367
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LogD (pH = 7.4)
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1.8860373
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Log P
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3.6038105
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Molar Refractivity
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131.9603 cm3
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Polarizability
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52.25015 Å3
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Polar Surface Area
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56.75 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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0
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Log P
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3.13
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LOG S
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-5.17
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Polar Surface Area
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56.75 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