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(3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,4-dimethylpyrrolidin-3-ol

ChemBase ID: 321820
Molecular Formular: C17H23ClN2O2
Molecular Mass: 322.82972
Monoisotopic Mass: 322.14480567
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@@]([C@@H](C1)C)(O)C
Canonical SMILES:
C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccc(c(c1)Cl)N1CCCC1
InChI:
InChI=1S/C17H23ClN2O2/c1-12-10-20(11-17(12,2)22)16(21)13-5-6-15(14(18)9-13)19-7-3-4-8-19/h5-6,9,12,22H,3-4,7-8,10-11H2,1-2H3/t12-,17+/m1/s1
InChIKey:
YLALMYKEZPGZFB-PXAZEXFGSA-N

Cite this record

CBID:321820 http://www.chembase.cn/molecule-321820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,4-dimethylpyrrolidin-3-ol
IUPAC Traditional name
(3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,4-dimethylpyrrolidin-3-ol
Synonyms
(3R*,4R*)-1-[3-chloro-4-(1-pyrrolidinyl)benzoyl]-3,4-dimethyl-3-pyrrolidinol

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 14.368808  H Acceptors
H Donor LogD (pH = 5.5) 2.4071186 
LogD (pH = 7.4) 2.4071243  Log P 2.4071243 
Molar Refractivity 89.6177 cm3 Polarizability 33.76549 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.0  LOG S -3.26 
Polar Surface Area 43.78 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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