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(2S,4R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
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ChemBase ID:
420213
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Molecular Formular:
C27H28N4O3S2
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Molecular Mass:
520.66622
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Monoisotopic Mass:
520.16028278
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1cc(c(cc1)O)OCC
Canonical SMILES:
CCOc1cc(ccc1O)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
InChI:
InChI=1S/C27H28N4O3S2/c1-3-34-24-12-18(7-9-23(24)32)15-31-16-20(36-26-6-4-5-11-28-26)14-22(31)27(33)30-19-8-10-25-21(13-19)29-17(2)35-25/h4-13,20,22,32H,3,14-16H2,1-2H3,(H,30,33)/t20-,22+/m1/s1
InChIKey:
VVVIABKSMJHCJO-IRLDBZIGSA-N
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Cite this record
CBID:420213 http://www.chembase.cn/molecule-420213.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
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Synonyms
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(4R)-1-(3-ethoxy-4-hydroxybenzyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-L-prolinamide
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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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9.915669
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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3.4328532
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LogD (pH = 7.4)
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4.585259
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Log P
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4.6671615
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Molar Refractivity
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145.1585 cm3
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Polarizability
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56.73339 Å3
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Polar Surface Area
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87.58 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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H Acceptors
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6
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H Donor
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2
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Log P
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5.1
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LOG S
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-5.78
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Polar Surface Area
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87.58 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