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methyl 1-[(3S,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
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ChemBase ID:
510260
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Molecular Formular:
C27H31N5O4
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Molecular Mass:
489.56614
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Monoisotopic Mass:
489.2376045
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SMILES and InChIs
SMILES:
c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)C(=O)NCCc1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)C(=O)NCCc1ccccc1
InChI:
InChI=1S/C27H31N5O4/c1-35-23-12-10-21(11-13-23)9-6-16-31-18-22(32-19-24(29-30-32)27(34)36-2)17-25(31)26(33)28-15-14-20-7-4-3-5-8-20/h3-13,19,22,25H,14-18H2,1-2H3,(H,28,33)/b9-6+/t22-,25-/m0/s1
InChIKey:
YDFNSZBAQNJLBN-WOYDCNIKSA-N
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Cite this record
CBID:510260 http://www.chembase.cn/molecule-510260.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 1-[(3S,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
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IUPAC Traditional name
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methyl 1-[(3S,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
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Synonyms
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methyl 1-((3S,5S)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-5-{[(2-phenylethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate
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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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14.960562
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.1638987
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LogD (pH = 7.4)
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3.3776348
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Log P
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3.4729285
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Molar Refractivity
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148.8682 cm3
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Polarizability
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52.657608 Å3
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Polar Surface Area
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98.58 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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1
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Log P
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4.65
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LOG S
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-5.44
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Polar Surface Area
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98.58 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent