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N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide

ChemBase ID: 370924
Molecular Formular: C20H29N3O2
Molecular Mass: 343.46316
Monoisotopic Mass: 343.22597718
SMILES and InChIs

SMILES:
N1(C[C@@H]([C@H](C1)NC(=O)CCc1ccncc1)C1CC1)C1CCOCC1
Canonical SMILES:
O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1)CCc1ccncc1
InChI:
InChI=1S/C20H29N3O2/c24-20(4-1-15-5-9-21-10-6-15)22-19-14-23(13-18(19)16-2-3-16)17-7-11-25-12-8-17/h5-6,9-10,16-19H,1-4,7-8,11-14H2,(H,22,24)/t18-,19+/m1/s1
InChIKey:
NONGRWASXRAIQQ-MOPGFXCFSA-N

Cite this record

CBID:370924 http://www.chembase.cn/molecule-370924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide
IUPAC Traditional name
N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide
Synonyms
N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3-(4-pyridinyl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18341425 external link Add to cart
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 15.542565  H Acceptors
H Donor LogD (pH = 5.5) -2.5896456 
LogD (pH = 7.4) -1.2492287  Log P 0.9298417 
Molar Refractivity 97.3536 cm3 Polarizability 38.29154 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.5  LOG S -2.54 
Polar Surface Area 54.46 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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