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methyl 2-{[5-(4-fluorophenyl)-4-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-3-yl}pyrimidin-2-yl]sulfanyl}acetate
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ChemBase ID:
323995
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Molecular Formular:
C22H23FN4O4S2
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Molecular Mass:
490.5708232
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Monoisotopic Mass:
490.11447546
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SMILES and InChIs
SMILES:
N1(C(=O)[C@H]2NC(=O)SC2)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
Canonical SMILES:
COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)[C@@H]1CSC(=O)N1)c1ccc(cc1)F
InChI:
InChI=1S/C22H23FN4O4S2/c1-31-18(28)12-32-21-24-9-16(13-4-6-15(23)7-5-13)19(26-21)14-3-2-8-27(10-14)20(29)17-11-33-22(30)25-17/h4-7,9,14,17H,2-3,8,10-12H2,1H3,(H,25,30)/t14?,17-/m0/s1
InChIKey:
ZYTPXKYSOFYMLC-JRZJBTRGSA-N
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Cite this record
CBID:323995 http://www.chembase.cn/molecule-323995.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 2-{[5-(4-fluorophenyl)-4-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-3-yl}pyrimidin-2-yl]sulfanyl}acetate
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IUPAC Traditional name
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methyl 2-{[5-(4-fluorophenyl)-4-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-3-yl}pyrimidin-2-yl]sulfanyl}acetate
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Synonyms
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methyl {[5-(4-fluorophenyl)-4-(1-{[(4R)-2-oxo-1,3-thiazolidin-4-yl]carbonyl}-3-piperidinyl)-2-pyrimidinyl]thio}acetate
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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)
Acid pKa
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11.8319845
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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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2.5093753
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LogD (pH = 7.4)
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2.509376
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Log P
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2.5093906
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Molar Refractivity
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124.9184 cm3
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Polarizability
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49.20815 Å3
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Polar Surface Area
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101.49 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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6
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H Donor
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1
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Log P
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2.82
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LOG S
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-5.47
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Polar Surface Area
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101.49 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