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ZINC00921326 N-[4-[(2R)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)

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摘 要:ZINC00921326 N-[4-[(2R)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-1-(4-,hydroxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide,Canonical SMILES: CCC(C)C1=CC=C(C=C1)N(C(C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)C4=NC=CN=C4,Isomeric SMILES: CC[C@@H](C)C1=CC=C(
[Synonyms]
ZINC00921326
[Structure]
ZINC00921326 N-[4-[(2R)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)

[ Properties Computed from Structure]
Molecular Weight486.60526 [g/mol]
Molecular FormulaC29H34N4O3
XLogP5.3
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count4
Exact Mass486.263091
MonoIsotopic Mass486.263091
Topological Polar Surface Area95.4
Heavy Atom Count36
Formal Charge0
Complexity697
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: N-[4-[(2R)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-1-(4-
hydroxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
Canonical SMILES: CCC(C)C1=CC=C(C=C1)N(C(C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)C4=NC=CN=C4
Isomeric SMILES: CC[C@@H](C)C1=CC=C(C=C1)N([C@@H](C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)C4=
NC=CN=C4
InChI: InChI=1/C29H34N4O3/c1-3-20(2)21-9-13-24(14-10-21)33(29(36)26-19-30-17-
18-31-26)27(22-11-15-25(34)16-12-22)28(35)32-23-7-5-4-6-8-23/h9-20,23,
27,34H,3-8H2,1-2H3,(H,32,35)/t20-,27+/m1/s1/f/h32H

 
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