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N-[(8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
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ChemBase ID:
370244
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Molecular Formular:
C24H28ClN5O2S
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Molecular Mass:
486.02942
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Monoisotopic Mass:
485.16522384
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SMILES and InChIs
SMILES:
c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3n(c4ncc(cc4)Cl)ccc3)CC2)CC1
Canonical SMILES:
Clc1ccc(nc1)n1cccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
InChI:
InChI=1S/C24H28ClN5O2S/c1-17-28-21(16-33-17)23(31)27-14-20-6-7-24(32-20)8-11-29(12-9-24)15-19-3-2-10-30(19)22-5-4-18(25)13-26-22/h2-5,10,13,16,20H,6-9,11-12,14-15H2,1H3,(H,27,31)
InChIKey:
YYLOATQXFRXMNT-UHFFFAOYSA-N
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Cite this record
CBID:370244 http://www.chembase.cn/molecule-370244.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
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IUPAC Traditional name
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N-[(8-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
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Synonyms
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N-[(8-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
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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)
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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Acid pKa
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14.612432
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.6297224
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LogD (pH = 7.4)
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2.4006703
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Log P
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3.1712565
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Molar Refractivity
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140.1095 cm3
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Polarizability
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49.802254 Å3
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Polar Surface Area
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72.28 Å2
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Rotatable Bonds
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6
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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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3.73
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LOG S
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-6.62
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Polar Surface Area
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72.28 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent