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N-{[(2S,4S)-1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
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ChemBase ID:
864768
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Molecular Formular:
C16H20FN5O2
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Molecular Mass:
333.3607032
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Monoisotopic Mass:
333.16010313
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SMILES and InChIs
SMILES:
n1(nc2c(n1)cccc2)CC(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)CC
Canonical SMILES:
CCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cn1nc2c(n1)cccc2)F
InChI:
InChI=1S/C16H20FN5O2/c1-2-15(23)18-8-12-7-11(17)9-21(12)16(24)10-22-19-13-5-3-4-6-14(13)20-22/h3-6,11-12H,2,7-10H2,1H3,(H,18,23)/t11-,12-/m0/s1
InChIKey:
MUYRBZYDSGXXAA-RYUDHWBXSA-N
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Cite this record
CBID:864768 http://www.chembase.cn/molecule-864768.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[(2S,4S)-1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
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IUPAC Traditional name
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N-{[(2S,4S)-1-[2-(1,2,3-benzotriazol-2-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
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Synonyms
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N-{[(2S,4S)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-fluoropyrrolidin-2-yl]methyl}propanamide
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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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15.009811
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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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0.5363329
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LogD (pH = 7.4)
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0.5363333
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Log P
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0.5363333
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Molar Refractivity
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96.1539 cm3
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Polarizability
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33.600567 Å3
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Polar Surface Area
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80.12 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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0.92
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LOG S
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-2.42
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Polar Surface Area
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80.12 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