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(3S,4S)-4-cyclopropyl-1-[4-(4-methylphenyl)-4-oxobutyl]pyrrolidine-3-carboxylic acid
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ChemBase ID:
510034
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Molecular Formular:
C19H25NO3
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Molecular Mass:
315.4067
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Monoisotopic Mass:
315.18344367
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SMILES and InChIs
SMILES:
[C@@H]1([C@H](C2CC2)CN(C1)CCCC(=O)c1ccc(cc1)C)C(=O)O
Canonical SMILES:
Cc1ccc(cc1)C(=O)CCCN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
InChI:
InChI=1S/C19H25NO3/c1-13-4-6-15(7-5-13)18(21)3-2-10-20-11-16(14-8-9-14)17(12-20)19(22)23/h4-7,14,16-17H,2-3,8-12H2,1H3,(H,22,23)/t16-,17+/m0/s1
InChIKey:
MJFYJWDBGDWYFI-DLBZAZTESA-N
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Cite this record
CBID:510034 http://www.chembase.cn/molecule-510034.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4S)-4-cyclopropyl-1-[4-(4-methylphenyl)-4-oxobutyl]pyrrolidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,4S)-4-cyclopropyl-1-[4-(4-methylphenyl)-4-oxobutyl]pyrrolidine-3-carboxylic acid
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Synonyms
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(3S*,4S*)-4-cyclopropyl-1-[4-(4-methylphenyl)-4-oxobutyl]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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3.2989442
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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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0.14599383
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LogD (pH = 7.4)
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0.14657794
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Log P
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0.14753906
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Molar Refractivity
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89.8313 cm3
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Polarizability
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34.822025 Å3
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Polar Surface Area
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57.61 Å2
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Rotatable Bonds
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7
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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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2.8
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LOG S
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-5.96
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Polar Surface Area
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57.61 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent