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(3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
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ChemBase ID:
360233
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Molecular Formular:
C21H30N2O3
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Molecular Mass:
358.4745
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Monoisotopic Mass:
358.22564283
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SMILES and InChIs
SMILES:
[C@@H]1([C@H](c2c(C)cccc2)CN(C1)CC(=O)N(C1CCCCC1)C)C(=O)O
Canonical SMILES:
CN(C(=O)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C1CCCCC1
InChI:
InChI=1S/C21H30N2O3/c1-15-8-6-7-11-17(15)18-12-23(13-19(18)21(25)26)14-20(24)22(2)16-9-4-3-5-10-16/h6-8,11,16,18-19H,3-5,9-10,12-14H2,1-2H3,(H,25,26)/t18-,19+/m0/s1
InChIKey:
YXVHUTSKHUYTLZ-RBUKOAKNSA-N
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Cite this record
CBID:360233 http://www.chembase.cn/molecule-360233.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
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Synonyms
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(3S*,4R*)-1-{2-[cyclohexyl(methyl)amino]-2-oxoethyl}-4-(2-methylphenyl)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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3.549753
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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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0.18112545
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LogD (pH = 7.4)
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0.1545398
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Log P
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0.18299845
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Molar Refractivity
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101.9372 cm3
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Polarizability
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39.661343 Å3
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Polar Surface Area
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60.85 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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4
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H Donor
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1
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Log P
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3.48
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LOG S
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-4.79
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Polar Surface Area
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60.85 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