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methyl (2S,4R)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
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ChemBase ID:
470166
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Molecular Formular:
C20H24N4O4
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Molecular Mass:
384.42896
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Monoisotopic Mass:
384.17975527
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SMILES and InChIs
SMILES:
N1(C(=O)c2ccc(c3nc(on3)C3CC3)cc2)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)c1noc(n1)C1CC1)N(C)C
InChI:
InChI=1S/C20H24N4O4/c1-23(2)15-10-16(20(26)27-3)24(11-15)19(25)14-8-4-12(5-9-14)17-21-18(28-22-17)13-6-7-13/h4-5,8-9,13,15-16H,6-7,10-11H2,1-3H3/t15-,16+/m1/s1
InChIKey:
PZZYGTNPBPENCD-CVEARBPZSA-N
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Cite this record
CBID:470166 http://www.chembase.cn/molecule-470166.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,4R)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
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IUPAC Traditional name
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methyl (2S,4R)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
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Synonyms
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methyl (2S,4R)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
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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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5
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H Donor
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0
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LogD (pH = 5.5)
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-0.535904
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LogD (pH = 7.4)
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1.251977
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Log P
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2.0669055
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Molar Refractivity
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113.9816 cm3
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Polarizability
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39.597393 Å3
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Polar Surface Area
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88.77 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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7
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H Donor
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0
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Log P
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1.59
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LOG S
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-3.36
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Polar Surface Area
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88.77 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