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2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl,(2R)-2-hydroxy-2-(1-hy

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摘 要: 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl,(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate,Canonical SMILES: CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O,Isomeric SMILES: CC(C)[C@@]([C@H](C)O)(C(=O)OCC1CCN2C1CCC2)O,InChI: InChI=1/C15H27NO4/c1-10(2)15
[Synonyms]

[Structure]
 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl,(2R)-2-hydroxy-2-(1-hy

[ Properties Computed from Structure]
Molecular Weight285.37918 [g/mol]
Molecular FormulaC15H27NO4
XLogP0.6
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass285.194008
MonoIsotopic Mass285.194008
Topological Polar Surface Area70
Heavy Atom Count20
Formal Charge0
Complexity360
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl
(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Canonical SMILES: CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
Isomeric SMILES: CC(C)[C@@]([C@H](C)O)(C(=O)OCC1CCN2C1CCC2)O
InChI: InChI=1/C15H27NO4/c1-10(2)15(19,
11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,
1-3H3/t11-,12u,13u,15-/m1/s1

 
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