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(3R,4R)-1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

ChemBase ID: 341260
Molecular Formular: C17H25N3O2
Molecular Mass: 303.3993
Monoisotopic Mass: 303.19467706
SMILES and InChIs

SMILES:
c1(N2C[C@]([C@@H](C2)C)(C(C)C)O)nc2c(n1CCO)cccc2
Canonical SMILES:
OCCn1c(nc2c1cccc2)N1C[C@H]([C@](C1)(O)C(C)C)C
InChI:
InChI=1S/C17H25N3O2/c1-12(2)17(22)11-19(10-13(17)3)16-18-14-6-4-5-7-15(14)20(16)8-9-21/h4-7,12-13,21-22H,8-11H2,1-3H3/t13-,17-/m1/s1
InChIKey:
WBTMXFCHLWWRFI-CXAGYDPISA-N

Cite this record

CBID:341260 http://www.chembase.cn/molecule-341260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R)-1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
IUPAC Traditional name
(3R,4R)-1-[1-(2-hydroxyethyl)-1,3-benzodiazol-2-yl]-3-isopropyl-4-methylpyrrolidin-3-ol
Synonyms
(3R*,4R*)-1-[1-(2-hydroxyethyl)-1H-benzimidazol-2-yl]-3-isopropyl-4-methylpyrrolidin-3-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.938374  H Acceptors
H Donor LogD (pH = 5.5) 1.9632843 
LogD (pH = 7.4) 2.476856  Log P 2.4908671 
Molar Refractivity 86.9685 cm3 Polarizability 34.622597 Å3
Polar Surface Area 61.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.35  LOG S -3.42 
Polar Surface Area 61.52 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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