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(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(3-methoxyphenyl)methyl-(2-,t

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摘 要: (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(3-methoxyphenyl)methyl-(2-,thiophen-2-ylacetyl)amino]acetamide,Canonical SMILES: COC1=CC=CC(=C1)CN(C(C2=CC=C(C=C2)F)C(=O)NC3CCCCC3)C(=O)CC4=CC=CS4,Isomeric SMILES: COC1=CC=CC(=C1)CN([C@@H](C2=CC=C(C=C2)F)C(=O
[Synonyms]

[Structure]
 (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(3-methoxyphenyl)methyl-(2-,t

[ Properties Computed from Structure]
Molecular Weight494.620743 [g/mol]
Molecular FormulaC28H31FN2O3S
XLogP4.8
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count9
Tautomer Count2
Exact Mass494.203942
MonoIsotopic Mass494.203942
Topological Polar Surface Area58.6
Heavy Atom Count35
Formal Charge0
Complexity681
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(3-methoxyphenyl)methyl-(2-
thiophen-2-ylacetyl)amino]acetamide
Canonical SMILES: COC1=CC=CC(=C1)CN(C(C2=CC=C(C=C2)F)C(=O)NC3CCCCC3)C(=O)CC4=CC=CS4
Isomeric SMILES: COC1=CC=CC(=C1)CN([C@@H](C2=CC=C(C=C2)F)C(=O)NC3CCCCC3)C(=O)CC4=CC=CS4
InChI: InChI=1/C28H31FN2O3S/c1-34-24-10-5-7-20(17-24)19-31(26(32)18-25-11-6-16-
35-25)27(21-12-14-22(29)15-13-21)28(33)30-23-8-3-2-4-9-23/h5-7,10-17,23,
27H,2-4,8-9,18-19H2,1H3,(H,30,33)/t27-/m0/s1/f/h30H

 
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