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N-[(3R,4S)-4-cyclopropyl-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide

ChemBase ID: 320435
Molecular Formular: C18H29N5O2
Molecular Mass: 347.45516
Monoisotopic Mass: 347.23212519
SMILES and InChIs

SMILES:
N1(c2c(nccn2)N(C)C)C[C@@H]([C@H](C1)NC(=O)COC(C)C)C1CC1
Canonical SMILES:
O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1nccnc1N(C)C)COC(C)C
InChI:
InChI=1S/C18H29N5O2/c1-12(2)25-11-16(24)21-15-10-23(9-14(15)13-5-6-13)18-17(22(3)4)19-7-8-20-18/h7-8,12-15H,5-6,9-11H2,1-4H3,(H,21,24)/t14-,15+/m1/s1
InChIKey:
YRMQVVMSZAPDIE-CABCVRRESA-N

Cite this record

CBID:320435 http://www.chembase.cn/molecule-320435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S)-4-cyclopropyl-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide
IUPAC Traditional name
N-[(3R,4S)-4-cyclopropyl-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]-2-isopropoxyacetamide
Synonyms
N-{(3R*,4S*)-4-cyclopropyl-1-[3-(dimethylamino)-2-pyrazinyl]-3-pyrrolidinyl}-2-isopropoxyacetamide

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 14.02049  H Acceptors
H Donor LogD (pH = 5.5) 1.2588346 
LogD (pH = 7.4) 1.2594079  Log P 1.2594153 
Molar Refractivity 98.5732 cm3 Polarizability 37.060413 Å3
Polar Surface Area 70.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.32  LOG S -3.71 
Polar Surface Area 70.59 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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