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methyl (2S,4R)-4-(3-hydroxynaphthalene-2-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
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ChemBase ID:
323311
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Molecular Formular:
C22H22N2O4S
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Molecular Mass:
410.48608
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Monoisotopic Mass:
410.13002819
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc3c(cc2O)cccc3)C1)Cc1sccc1
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1cc2ccccc2cc1O
InChI:
InChI=1S/C22H22N2O4S/c1-28-22(27)19-11-16(12-24(19)13-17-7-4-8-29-17)23-21(26)18-9-14-5-2-3-6-15(14)10-20(18)25/h2-10,16,19,25H,11-13H2,1H3,(H,23,26)/t16-,19+/m1/s1
InChIKey:
XBKWTJNFTDSIKN-APWZRJJASA-N
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Cite this record
CBID:323311 http://www.chembase.cn/molecule-323311.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,4R)-4-(3-hydroxynaphthalene-2-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
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IUPAC Traditional name
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methyl (2S,4R)-4-(3-hydroxynaphthalene-2-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
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Synonyms
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methyl (4R)-4-[(3-hydroxy-2-naphthoyl)amino]-1-(2-thienylmethyl)-L-prolinate
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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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7.9655356
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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3.3890307
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LogD (pH = 7.4)
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3.7102156
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Log P
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3.823508
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Molar Refractivity
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111.1514 cm3
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Polarizability
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43.96516 Å3
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Polar Surface Area
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78.87 Å2
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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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H Acceptors
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5
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H Donor
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2
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Log P
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4.41
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LOG S
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-5.1
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Polar Surface Area
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78.87 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent