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methyl,4-[[(1S)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-o

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

[Structure]
 methyl,4-[[(1S)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-o

[ Properties Computed from Structure]
Molecular Weight546.61416 [g/mol]
Molecular FormulaC30H34N4O6
XLogP3.8
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count2
Exact Mass546.247835
MonoIsotopic Mass546.247835
Topological Polar Surface Area112
Heavy Atom Count40
Formal Charge0
Complexity889
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: methyl
4-[[(1S)-2-(cyclohexylamino)-1-(1,
3-dimethylpyrazol-4-yl)-2-oxoethyl]-[(2R)-2,3-dihydro-1,
4-benzodioxine-2-carbonyl]amino]benzoate
Canonical SMILES: CC1=NN(C=C1C(C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)C(=O)OC)C(=O)C4COC5=CC=CC=
C5O4)C
Isomeric SMILES: CC1=NN(C=C1[C@@H](C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)C(=O)OC)C(=O)[C@H]4COC5=
CC=CC=C5O4)C
InChI: InChI=1/C30H34N4O6/c1-19-23(17-33(2)32-19)27(28(35)31-21-9-5-4-6-10-21)
34(22-15-13-20(14-16-22)30(37)38-3)29(36)26-18-39-24-11-7-8-12-25(24)40-
26/h7-8,11-17,21,26-27H,4-6,9-10,18H2,1-3H3,(H,31,35)/t26-,
27+/m1/s1/f/h31H

 
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