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(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
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ChemBase ID:
320830
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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:
[C@@H]1([C@@H](CN(C1)C(=O)Cc1c(OCC)cccc1)C1CC1)C(=O)O
Canonical SMILES:
CCOc1ccccc1CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
InChI:
InChI=1S/C18H23NO4/c1-2-23-16-6-4-3-5-13(16)9-17(20)19-10-14(12-7-8-12)15(11-19)18(21)22/h3-6,12,14-15H,2,7-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
InChIKey:
OFGRTVDFQFQSIF-LSDHHAIUSA-N
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Cite this record
CBID:320830 http://www.chembase.cn/molecule-320830.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
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Synonyms
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(3S*,4S*)-4-cyclopropyl-1-[(2-ethoxyphenyl)acetyl]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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4.035907
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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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0.39278355
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LogD (pH = 7.4)
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-1.2702898
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Log P
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1.8678244
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Molar Refractivity
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85.6389 cm3
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Polarizability
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33.3826 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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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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4
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H Donor
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1
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Log P
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2.34
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LOG S
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-3.51
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Polar Surface Area
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66.84 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