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(2S,4R)-4-amino-1-[(dimethyl-1,3-thiazol-5-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide
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ChemBase ID:
370804
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Molecular Formular:
C11H18N4O3S2
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Molecular Mass:
318.41562
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Monoisotopic Mass:
318.08203246
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1sc(nc1C)C)N1[C@H](C(=O)NC)C[C@H](C1)N
Canonical SMILES:
CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1sc(nc1C)C)N
InChI:
InChI=1S/C11H18N4O3S2/c1-6-11(19-7(2)14-6)20(17,18)15-5-8(12)4-9(15)10(16)13-3/h8-9H,4-5,12H2,1-3H3,(H,13,16)/t8-,9+/m1/s1
InChIKey:
XCUBROIPMUSLFI-BDAKNGLRSA-N
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Cite this record
CBID:370804 http://www.chembase.cn/molecule-370804.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-4-amino-1-[(dimethyl-1,3-thiazol-5-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-4-amino-1-(dimethyl-1,3-thiazol-5-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide
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Synonyms
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(2S,4R)-4-amino-1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-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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14.469849
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-4.5702305
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LogD (pH = 7.4)
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-3.347197
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Log P
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-1.6362566
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Molar Refractivity
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74.475 cm3
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Polarizability
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30.140207 Å3
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Polar Surface Area
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105.39 Å2
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Rotatable Bonds
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2
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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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2
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Log P
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-1.09
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LOG S
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-1.9
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Polar Surface Area
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105.39 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent