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8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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ChemBase ID:
341470
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Molecular Formular:
C27H30ClN5O2
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Molecular Mass:
492.0124
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Monoisotopic Mass:
491.20880291
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SMILES and InChIs
SMILES:
N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2)CCc1ccccc1)CC
Canonical SMILES:
CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccn1c1ccc(cn1)Cl)CCc1ccccc1
InChI:
InChI=1S/C27H30ClN5O2/c1-2-31-25(34)27(33(26(31)35)16-12-21-7-4-3-5-8-21)13-17-30(18-14-27)20-23-9-6-15-32(23)24-11-10-22(28)19-29-24/h3-11,15,19H,2,12-14,16-18,20H2,1H3
InChIKey:
MCVQZRLQSCIEOA-UHFFFAOYSA-N
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Cite this record
CBID:341470 http://www.chembase.cn/molecule-341470.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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IUPAC Traditional name
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8-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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Synonyms
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8-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-ethyl-1-(2-phenylethyl)-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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1.500209
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LogD (pH = 7.4)
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3.2725146
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Log P
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4.20885
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Molar Refractivity
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147.6505 cm3
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Polarizability
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52.78745 Å3
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Polar Surface Area
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61.68 Å2
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Rotatable Bonds
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7
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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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3.93
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LOG S
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-5.38
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Polar Surface Area
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61.68 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