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(3S,4R)-1-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
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ChemBase ID:
322262
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Molecular Formular:
C21H23N3O3
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Molecular Mass:
365.42562
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Monoisotopic Mass:
365.17394161
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H](CN(C1)C(=O)CCN1Cc2c(C1)cccc2)c1cnccc1)C(=O)O
Canonical SMILES:
O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)CCN1Cc2c(C1)cccc2
InChI:
InChI=1S/C21H23N3O3/c25-20(7-9-23-11-16-4-1-2-5-17(16)12-23)24-13-18(19(14-24)21(26)27)15-6-3-8-22-10-15/h1-6,8,10,18-19H,7,9,11-14H2,(H,26,27)/t18-,19+/m0/s1
InChIKey:
SVTCVDYXKSHGQO-RBUKOAKNSA-N
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Cite this record
CBID:322262 http://www.chembase.cn/molecule-322262.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4R)-1-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,4R)-1-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
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Synonyms
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(3S*,4R*)-1-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-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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3.699728
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.7126151
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LogD (pH = 7.4)
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-1.7074949
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Log P
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-1.6543797
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Molar Refractivity
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101.5915 cm3
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Polarizability
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39.221905 Å3
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Polar Surface Area
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73.74 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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1.4
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LOG S
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-1.76
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Polar Surface Area
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73.74 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