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2-[(3S,3'S,3'aS,6'aR)-5'-cyclohexyl-2,4',6'-trioxospiro[1H-indole-3,,

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摘 要: 2-[(3S,3'S,3'aS,6'aR)-5'-cyclohexyl-2,4',6'-trioxospiro[1H-indole-3,,1'-2,3,3a,6a-tetrahydropyrrolo[4,3-c]pyrrole]-3'-yl]acetamide,Canonical SMILES: C1CCC(CC1)N2C(=O)C3C(NC4(C3C2=O)C5=CC=CC=C5NC4=O)CC(=O)N,Isomeric SMILES: C1CCC(CC1)N2C(=O)[C@@H]3[C
[Synonyms]

[Structure]
 2-[(3S,3'S,3'aS,6'aR)-5'-cyclohexyl-2,4',6'-trioxospiro[1H-indole-3,,

[ Properties Computed from Structure]
Molecular Weight396.43966 [g/mol]
Molecular FormulaC21H24N4O4
XLogP-0.6
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count16
Exact Mass396.179755
MonoIsotopic Mass396.179755
Topological Polar Surface Area122
Heavy Atom Count29
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(3S,3'S,3'aS,6'aR)-5'-cyclohexyl-2,4',6'-trioxospiro[1H-indole-3,
1'-2,3,3a,6a-tetrahydropyrrolo[4,3-c]pyrrole]-3'-yl]acetamide
Canonical SMILES: C1CCC(CC1)N2C(=O)C3C(NC4(C3C2=O)C5=CC=CC=C5NC4=O)CC(=O)N
Isomeric SMILES: C1CCC(CC1)N2C(=O)[C@@H]3[C@@H](N[C@@]4([C@@H]3C2=O)C5=CC=CC=C5NC4=O)CC(=
O)N
InChI: InChI=1/C21H24N4O4/c22-15(26)10-14-16-17(19(28)25(18(16)27)11-6-2-1-3-7-
11)21(24-14)12-8-4-5-9-13(12)23-20(21)29/h4-5,8-9,11,14,16-17,24H,1-3,
6-7,10H2,(H2,22,26)(H,23,29)/f/h23H,22H2

 
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