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(2S,4S)-4-amino-N-(propan-2-yl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidine-2-carboxamide
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ChemBase ID:
470021
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Molecular Formular:
C15H26N4OS
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Molecular Mass:
310.45814
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Monoisotopic Mass:
310.18273247
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1nc(cs1)C(C)C
Canonical SMILES:
N[C@H]1C[C@H](N(C1)Cc1scc(n1)C(C)C)C(=O)NC(C)C
InChI:
InChI=1S/C15H26N4OS/c1-9(2)12-8-21-14(18-12)7-19-6-11(16)5-13(19)15(20)17-10(3)4/h8-11,13H,5-7,16H2,1-4H3,(H,17,20)/t11-,13-/m0/s1
InChIKey:
LMWCQKRCGLISJR-AAEUAGOBSA-N
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Cite this record
CBID:470021 http://www.chembase.cn/molecule-470021.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-4-amino-N-(propan-2-yl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4S)-4-amino-N-isopropyl-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide
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Synonyms
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(2S,4S)-4-amino-N-isopropyl-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidine-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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15.266356
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.9312384
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LogD (pH = 7.4)
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-0.88400817
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Log P
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1.0527682
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Molar Refractivity
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85.1616 cm3
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Polarizability
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33.655807 Å3
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Polar Surface Area
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71.25 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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2
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Log P
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1.14
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LOG S
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-2.44
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Polar Surface Area
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71.25 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