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(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
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ChemBase ID:
323742
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Molecular Formular:
C18H18N2O5
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Molecular Mass:
342.34592
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Monoisotopic Mass:
342.12157169
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SMILES and InChIs
SMILES:
N1(C(=O)c2c([nH]cc2)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cc[nH]c1C
InChI:
InChI=1S/C18H18N2O5/c1-10-12(4-5-19-10)17(21)20-7-13(14(8-20)18(22)23)11-2-3-15-16(6-11)25-9-24-15/h2-6,13-14,19H,7-9H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKey:
NBOBDQSUQGGMKN-UONOGXRCSA-N
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Cite this record
CBID:323742 http://www.chembase.cn/molecule-323742.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
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Synonyms
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(3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]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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3.8557088
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.19127165
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LogD (pH = 7.4)
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-1.7787684
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Log P
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1.4571434
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Molar Refractivity
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88.7987 cm3
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Polarizability
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33.763466 Å3
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Polar Surface Area
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91.86 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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0.78
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LOG S
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-2.36
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Polar Surface Area
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91.86 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent