Basic information
- CAS
114121-68-5- Standard SMILES
O[C@@](CO[C@H]1CN2CCC1CC2)(c1ccccc1)C1CCCC1- InChIKey
GTKRIWMDLNOSLI-PMACEKPBSA-N- Molecular formula
- C20H29NO2
- Average molar mass
- 315.4 g/mol
- Monoisotopic mass
- 315.21982917
Overview
has 4 optical isomers; structure given in first source; RN given is for (RR') isomer
Names & identifiers
- Preferred name
- 3-(2'-Phenyl-2'-cyclopentyl-2'-hydroxyethoxy)quinuclidine
- IUPAC
- (1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopentyl-1-phenylethanol
- English name
- 3-(2'-phenyl-2'-cyclopentyl-2'-hydroxyethoxy)quinuclidine
- Molecular formula
- C20H29NO2
- Molecular weight
- 315.45
Names & synonyms
114121-68-53-(2'-Phenyl-2'-cyclopentyl-2'-hydroxyethoxy)quinuclidineDTXSID20150657RefChem:92097DTXCID2073148(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopentyl-1-phenylethanol3-PcheqPenehyclidine Impurity 39SCHEMBL16409315Penehyclidine Impurity 9 ((R,R)-Penehyclidine)(R)-1-cyclopentyl-1-phenyl-2-(((R)-quinuclidin-3-yl)oxy)ethan-1-ol(RS')-isomer of 3-(2'-phenyl-2'-cyclopentyl-2'-hydroxyethoxy)quinuclidine
Show more names
(R,R)-PenehyclidinePenehyclidineImpurity9-Penehyclidine)Benzenemethanol, α-[[(3R)-1-azabicyclo[2.2.2]oct-3-yloxy]methyl]-α-cyclopentyl-, (αR)-
(1R)-2-{[(3R)-1-Azabicyclo[2.2.2]octan-3-yl]oxy}-1-cyclopentyl-1-phenylethan-1-olBenzenemethanol, alpha-((1-azabicyclo(2.2.2)oct-3-yloxy)methyl)-alpha-cyclopentyl-, (R-(R*,R*))-
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Boiling point
- 461 · 461.0±35.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 13 · 13+-.0.29(Predicted)
Chemistry & industry
Suppliers2 total
济南百隆化学有限公司[email protected] · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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