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(2S,4R)-4-amino-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-N-methylpyrrolidine-2-carboxamide
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ChemBase ID:
470598
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Molecular Formular:
C12H20N6O2S
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Molecular Mass:
312.3912
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Monoisotopic Mass:
312.13684491
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CSc1nc(n[nH]1)CC
Canonical SMILES:
CNC(=O)[C@@H]1C[C@H](CN1C(=O)CSc1[nH]nc(n1)CC)N
InChI:
InChI=1S/C12H20N6O2S/c1-3-9-15-12(17-16-9)21-6-10(19)18-5-7(13)4-8(18)11(20)14-2/h7-8H,3-6,13H2,1-2H3,(H,14,20)(H,15,16,17)/t7-,8+/m1/s1
InChIKey:
YXMKOCODFIMYMP-SFYZADRCSA-N
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Cite this record
CBID:470598 http://www.chembase.cn/molecule-470598.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-4-amino-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-N-methylpyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-4-amino-1-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-methylpyrrolidine-2-carboxamide
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Synonyms
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(4R)-4-amino-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-N-methyl-L-prolinamide
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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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8.195514
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-3.7522838
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LogD (pH = 7.4)
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-2.4269173
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Log P
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-1.7756113
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Molar Refractivity
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81.316 cm3
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Polarizability
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30.960712 Å3
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Polar Surface Area
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117.0 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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5
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H Donor
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3
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Log P
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-0.91
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LOG S
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-2.01
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Polar Surface Area
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117.0 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