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(2S)-N-[(1R)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-oxoe

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摘 要: (2S)-N-[(1R)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,,4-benzodioxine-2-carboxamide,Canonical SMILES: CC1=NN(C=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)C4COC5=CC=CC=C5O4)C,Isomeric SMILES: CC1=NN
[Synonyms]

[Structure]
 (2S)-N-[(1R)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-oxoe

[ Properties Computed from Structure]
Molecular Weight506.568543 [g/mol]
Molecular FormulaC28H31FN4O4
XLogP4
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass506.232934
MonoIsotopic Mass506.232934
Topological Polar Surface Area85.7
Heavy Atom Count37
Formal Charge0
Complexity796
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: (2S)-N-[(1R)-2-(cyclohexylamino)-1-(1,
3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,
4-benzodioxine-2-carboxamide
Canonical SMILES: CC1=NN(C=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)C4COC5=CC=CC=C5O4)C
Isomeric SMILES: CC1=NN(C=C1[C@H](C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)[C@@H]4COC5=CC=CC=
C5O4)C
InChI: InChI=1/C28H31FN4O4/c1-18-22(16-32(2)31-18)26(27(34)30-20-10-4-3-5-11-
20)33(21-12-8-9-19(29)15-21)28(35)25-17-36-23-13-6-7-14-24(23)37-25/h6-
9,12-16,20,25-26H,3-5,10-11,17H2,1-2H3,(H,30,34)/t25-,26+/m0/s1/f/h30H

 
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