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(3S,5S)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
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ChemBase ID:
866081
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Molecular Formular:
C19H24N4O4
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Molecular Mass:
372.41826
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Monoisotopic Mass:
372.17975527
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SMILES and InChIs
SMILES:
[C@H]1(C(=O)N2CCCC2)C[C@H](C(=O)O)CN(C1)Cc1oc(c2n[nH]cc2)cc1
Canonical SMILES:
OC(=O)[C@@H]1CN(Cc2ccc(o2)c2n[nH]cc2)C[C@H](C1)C(=O)N1CCCC1
InChI:
InChI=1S/C19H24N4O4/c24-18(23-7-1-2-8-23)13-9-14(19(25)26)11-22(10-13)12-15-3-4-17(27-15)16-5-6-20-21-16/h3-6,13-14H,1-2,7-12H2,(H,20,21)(H,25,26)/t13-,14-/m0/s1
InChIKey:
MTPJVRLDUJCDPI-KBPBESRZSA-N
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Cite this record
CBID:866081 http://www.chembase.cn/molecule-866081.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,5S)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,5S)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
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Synonyms
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(3S*,5S*)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic 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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3.8166845
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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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-1.8477612
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LogD (pH = 7.4)
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-1.8475792
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Log P
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-1.8429153
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Molar Refractivity
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98.7911 cm3
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Polarizability
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38.87255 Å3
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Polar Surface Area
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102.67 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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6
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H Donor
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2
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Log P
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0.99
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LOG S
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-2.76
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Polar Surface Area
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102.67 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