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[(3R,4R)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

ChemBase ID: 866225
Molecular Formular: C17H25N3O4
Molecular Mass: 335.3981
Monoisotopic Mass: 335.1845063
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
Canonical SMILES:
COc1nccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
InChI:
InChI=1S/C17H25N3O4/c1-23-16-8-13(2-3-18-16)17(22)20-10-14(15(11-20)12-21)9-19-4-6-24-7-5-19/h2-3,8,14-15,21H,4-7,9-12H2,1H3/t14-,15-/m1/s1
InChIKey:
PEOAGHGDWWNETC-HUUCEWRRSA-N

Cite this record

CBID:866225 http://www.chembase.cn/molecule-866225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4R)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4R)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
Synonyms
[(3R*,4R*)-1-(2-methoxyisonicotinoyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

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 15.417323  H Acceptors
H Donor LogD (pH = 5.5) -2.2812784 
LogD (pH = 7.4) -0.850961  Log P -0.6739025 
Molar Refractivity 90.4949 cm3 Polarizability 34.626064 Å3
Polar Surface Area 75.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.01  LOG S -2.09 
Polar Surface Area 75.13 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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