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5-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol

ChemBase ID: 370569
Molecular Formular: C14H22N4O2
Molecular Mass: 278.35008
Monoisotopic Mass: 278.17427596
SMILES and InChIs

SMILES:
N1(C(=O)c2ncc(nc2)O)C[C@@H]([C@H](C1)N(C)C)C(C)C
Canonical SMILES:
Oc1ncc(nc1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
InChI:
InChI=1S/C14H22N4O2/c1-9(2)10-7-18(8-12(10)17(3)4)14(20)11-5-16-13(19)6-15-11/h5-6,9-10,12H,7-8H2,1-4H3,(H,16,19)/t10-,12+/m1/s1
InChIKey:
NPLSDSBREPKWTP-PWSUYJOCSA-N

Cite this record

CBID:370569 http://www.chembase.cn/molecule-370569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol
IUPAC Traditional name
5-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]pyrazin-2-ol
Synonyms
5-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-2-pyrazinol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.787207  H Acceptors
H Donor LogD (pH = 5.5) -2.5388405 
LogD (pH = 7.4) -0.97561044  Log P 0.28372312 
Molar Refractivity 76.6901 cm3 Polarizability 29.377893 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.46  LOG S -2.15 
Polar Surface Area 69.56 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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