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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

ChemBase ID: 470598
Molecular Formular: C12H20N6O2S
Molecular Mass: 312.3912
Monoisotopic Mass: 312.13684491
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

Cite this record

CBID:470598 http://www.chembase.cn/molecule-470598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-4-amino-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-N-methylpyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4R)-4-amino-1-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-methylpyrrolidine-2-carboxamide
Synonyms
(4R)-4-amino-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-N-methyl-L-prolinamide

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 8.195514  H Acceptors
H Donor LogD (pH = 5.5) -3.7522838 
LogD (pH = 7.4) -2.4269173  Log P -1.7756113 
Molar Refractivity 81.316 cm3 Polarizability 30.960712 Å3
Polar Surface Area 117.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.91  LOG S -2.01 
Polar Surface Area 117.0 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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