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(3S,4R)-1-cyclopentanecarbonyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
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ChemBase ID:
460237
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Molecular Formular:
C18H23NO4
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Molecular Mass:
317.37952
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Monoisotopic Mass:
317.16270822
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SMILES and InChIs
SMILES:
N1(C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O)C(=O)C1CCCC1
Canonical SMILES:
COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCCC1
InChI:
InChI=1S/C18H23NO4/c1-23-14-8-4-7-13(9-14)15-10-19(11-16(15)18(21)22)17(20)12-5-2-3-6-12/h4,7-9,12,15-16H,2-3,5-6,10-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKey:
MTRAGHZTOHIMMW-JKSUJKDBSA-N
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Cite this record
CBID:460237 http://www.chembase.cn/molecule-460237.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4R)-1-cyclopentanecarbonyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,4R)-1-cyclopentanecarbonyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
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Synonyms
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(3S*,4R*)-1-(cyclopentylcarbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
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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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4.2998457
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.98685884
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LogD (pH = 7.4)
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-0.75155777
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Log P
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2.2115524
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Molar Refractivity
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85.5172 cm3
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Polarizability
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33.383068 Å3
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Polar Surface Area
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66.84 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.63
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LOG S
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-3.76
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Polar Surface Area
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66.84 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent