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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

ChemBase ID: 470021
Molecular Formular: C15H26N4OS
Molecular Mass: 310.45814
Monoisotopic Mass: 310.18273247
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

Cite this record

CBID:470021 http://www.chembase.cn/molecule-470021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S)-4-amino-N-(propan-2-yl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4S)-4-amino-N-isopropyl-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide
Synonyms
(2S,4S)-4-amino-N-isopropyl-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.266356  H Acceptors
H Donor LogD (pH = 5.5) -1.9312384 
LogD (pH = 7.4) -0.88400817  Log P 1.0527682 
Molar Refractivity 85.1616 cm3 Polarizability 33.655807 Å3
Polar Surface Area 71.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.14  LOG S -2.44 
Polar Surface Area 71.25 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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