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Oprea1_040762,Oprea1_790561,ZINC00922809,ASN 04364143, 1-[4-[[4-(4-flu

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摘 要:Oprea1_040762,Oprea1_790561,ZINC00922809,ASN 04364143, 1-[4-[[4-(4-fluorophenyl)-3,,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane,Canonical SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(=CC3)C4=CC=C(C=C4)F,InChI: InChI=1/C23H27F
[Synonyms]
Oprea1_040762
Oprea1_790561
ZINC00922809
ASN 04364143

[Structure]
Oprea1_040762,Oprea1_790561,ZINC00922809,ASN 04364143, 1-[4-[[4-(4-flu

[ Properties Computed from Structure]
Molecular Weight478.599883 [g/mol]
Molecular FormulaC23H27FN2O4S2
XLogP3.7
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count5
Exact Mass478.139627
MonoIsotopic Mass478.139627
Topological Polar Surface Area74.8
Heavy Atom Count32
Formal Charge0
Complexity855
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[4-[[4-(4-fluorophenyl)-3,
6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane
Canonical SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(=CC3)C4=CC=C(C=C4)F
InChI: InChI=1/C23H27FN2O4S2/c24-21-7-5-19(6-8-21)20-13-17-26(18-14-20)32(29,
30)23-11-9-22(10-12-23)31(27,28)25-15-3-1-2-4-16-25/h5-13H,1-4,14-18H2

 
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