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

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摘 要: (2R)-N-[(1R)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[2-(2-methylphenyl)ethyl]-2,,3-dihydro-1,4-benzodioxine-2-carboxamide,Canonical SMILES: CC1=CC=CC=C1CCN(C(C2=CN(N=C2C)C)C(=O)NC3CCCCC3)C(=O)C4COC5=CC=CC=C5O4,Isomeric SMILE
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight530.65782 [g/mol]
Molecular FormulaC31H38N4O4
XLogP4.6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass530.289306
MonoIsotopic Mass530.289306
Topological Polar Surface Area85.7
Heavy Atom Count39
Formal Charge0
Complexity820
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: (2R)-N-[(1R)-2-(cyclohexylamino)-1-(1,
3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[2-(2-methylphenyl)ethyl]-2,
3-dihydro-1,4-benzodioxine-2-carboxamide
Canonical SMILES: CC1=CC=CC=C1CCN(C(C2=CN(N=C2C)C)C(=O)NC3CCCCC3)C(=O)C4COC5=CC=CC=C5O4
Isomeric SMILES: CC1=CC=CC=C1CCN([C@H](C2=CN(N=C2C)C)C(=O)NC3CCCCC3)C(=O)[C@H]4COC5=CC=
CC=C5O4
InChI: InChI=1/C31H38N4O4/c1-21-11-7-8-12-23(21)17-18-35(31(37)28-20-38-26-15-
9-10-16-27(26)39-28)29(25-19-34(3)33-22(25)2)30(36)32-24-13-5-4-6-14-24/
h7-12,15-16,19,24,28-29H,4-6,13-14,17-18,20H2,1-3H3,(H,32,36)/t28-,
29-/m1/s1/f/h32H

 
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