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STOCK1N-30472 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl],2-hydro

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摘 要:STOCK1N-30472 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl],2-hydroxy-2,2-di(phenyl)acetate,Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O,Isomeric SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O,InChI: InCh
[Synonyms]
STOCK1N-30472
[Structure]
STOCK1N-30472 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl],2-hydro

[ Properties Computed from Structure]
Molecular Weight351.4388 [g/mol]
Molecular FormulaC22H25NO3
XLogP3.7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Exact Mass351.183444
MonoIsotopic Mass351.183444
Topological Polar Surface Area49.8
Heavy Atom Count26
Formal Charge0
Complexity464
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]
2-hydroxy-2,2-di(phenyl)acetate
Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
Isomeric SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI: InChI=1/C22H25NO3/c1-23-18-12-13-19(23)15-20(14-18)26-21(24)22(25,
16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,25H,12-15H2,1H3/t18-,19+,
20?

 
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