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ZINC00881867 (4R,4'S)-7'-hydroxy-6,6-dimethyl-4'-(4-methylphenyl)spiro

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摘 要:ZINC00881867 (4R,4'S)-7'-hydroxy-6,6-dimethyl-4'-(4-methylphenyl)spiro[1,,3-diazinane-4,2'-chroman]-2-one,Canonical SMILES: CC1=CC=C(C=C1)C2CC3(CC(NC(=O)N3)(C)C)OC4=C2C=CC(=C4)O,Isomeric SMILES: CC1=CC=C(C=C1)[C@@H]2C[C@]3(CC(NC(=O)N3)(C)C)OC4=C2C=CC
[Synonyms]
ZINC00881867
[Structure]
ZINC00881867 (4R,4'S)-7'-hydroxy-6,6-dimethyl-4'-(4-methylphenyl)spiro

[ Properties Computed from Structure]
Molecular Weight352.42686 [g/mol]
Molecular FormulaC21H24N2O3
XLogP4
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count1
Tautomer Count9
Exact Mass352.178693
MonoIsotopic Mass352.178693
Topological Polar Surface Area70.6
Heavy Atom Count26
Formal Charge0
Complexity543
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: (4R,4'S)-7'-hydroxy-6,6-dimethyl-4'-(4-methylphenyl)spiro[1,
3-diazinane-4,2'-chroman]-2-one
Canonical SMILES: CC1=CC=C(C=C1)C2CC3(CC(NC(=O)N3)(C)C)OC4=C2C=CC(=C4)O
Isomeric SMILES: CC1=CC=C(C=C1)[C@@H]2C[C@]3(CC(NC(=O)N3)(C)C)OC4=C2C=CC(=C4)O
InChI: InChI=1/C21H24N2O3/c1-13-4-6-14(7-5-13)17-11-21(12-20(2,
3)22-19(25)23-21)26-18-10-15(24)8-9-16(17)18/h4-10,17,24H,11-12H2,1-3H3,
(H2,22,23,25)/t17-,21+/m0/s1/f/h22-23H

 
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