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(2S,4R)-4-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
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ChemBase ID:
322410
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Molecular Formular:
C19H26N6O2
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Molecular Mass:
370.44874
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Monoisotopic Mass:
370.2117241
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SMILES and InChIs
SMILES:
n1n(cc(n1)c1ccc(CN2C[C@@H](CC2)O)cc1)[C@@H]1C[C@H](NC1)C(=O)NC
Canonical SMILES:
CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)c1ccc(cc1)CN1CC[C@H](C1)O
InChI:
InChI=1S/C19H26N6O2/c1-20-19(27)17-8-15(9-21-17)25-12-18(22-23-25)14-4-2-13(3-5-14)10-24-7-6-16(26)11-24/h2-5,12,15-17,21,26H,6-11H2,1H3,(H,20,27)/t15-,16-,17+/m1/s1
InChIKey:
LKAGLHHVKVLCPQ-ZACQAIPSSA-N
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Cite this record
CBID:322410 http://www.chembase.cn/molecule-322410.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-4-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-4-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
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Synonyms
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(2S,4R)-4-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
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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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14.739658
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-6.2891436
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LogD (pH = 7.4)
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-3.274609
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Log P
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-0.05672616
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Molar Refractivity
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113.324 cm3
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Polarizability
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40.88717 Å3
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Polar Surface Area
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95.31 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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3
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Log P
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-1.64
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LOG S
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-1.81
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Polar Surface Area
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95.31 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