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(2S,4S)-4-amino-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
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ChemBase ID:
510163
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Molecular Formular:
C15H25N5O2S
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Molecular Mass:
339.4563
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Monoisotopic Mass:
339.17289607
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SMILES and InChIs
SMILES:
c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(nc(s1)NCC)C
Canonical SMILES:
CCNc1nc(c(s1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N)C
InChI:
InChI=1S/C15H25N5O2S/c1-5-17-15-19-9(4)12(23-15)14(22)20-7-10(16)6-11(20)13(21)18-8(2)3/h8,10-11H,5-7,16H2,1-4H3,(H,17,19)(H,18,21)/t10-,11-/m0/s1
InChIKey:
YTOJYGNJBFXEPO-QWRGUYRKSA-N
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Cite this record
CBID:510163 http://www.chembase.cn/molecule-510163.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-4-amino-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4S)-4-amino-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-N-isopropylpyrrolidine-2-carboxamide
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Synonyms
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(2S,4S)-4-amino-1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-N-isopropylpyrrolidine-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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14.746675
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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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-3.2008648
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LogD (pH = 7.4)
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-1.9986156
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Log P
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-0.2610492
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Molar Refractivity
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91.1621 cm3
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Polarizability
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34.33761 Å3
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Polar Surface Area
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100.35 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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3
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Log P
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-1.52
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LOG S
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-1.69
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Polar Surface Area
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100.35 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