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ZINC00881855 (4S,4'S)-7'-hydroxy-4'-(4-methoxyphenyl)-6,6-dimethylspir

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摘 要:ZINC00881855 (4S,4'S)-7'-hydroxy-4'-(4-methoxyphenyl)-6,6-dimethylspiro[1,,3-diazinane-4,2'-chroman]-2-one,Canonical SMILES: CC1(CC2(CC(C3=C(O2)C=C(C=C3)O)C4=CC=C(C=C4)OC)NC(=O)N1)C,Isomeric SMILES: CC1(C[C@@]2(C[C@H](C3=C(O2)C=C(C=C3)O)C4=CC=C(C=C4)
[Synonyms]
ZINC00881855
[Structure]
ZINC00881855 (4S,4'S)-7'-hydroxy-4'-(4-methoxyphenyl)-6,6-dimethylspir

[ Properties Computed from Structure]
Molecular Weight368.42626 [g/mol]
Molecular FormulaC21H24N2O4
XLogP3.5
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count2
Tautomer Count9
Exact Mass368.173607
MonoIsotopic Mass368.173607
Topological Polar Surface Area79.8
Heavy Atom Count27
Formal Charge0
Complexity560
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: (4S,4'S)-7'-hydroxy-4'-(4-methoxyphenyl)-6,6-dimethylspiro[1,
3-diazinane-4,2'-chroman]-2-one
Canonical SMILES: CC1(CC2(CC(C3=C(O2)C=C(C=C3)O)C4=CC=C(C=C4)OC)NC(=O)N1)C
Isomeric SMILES: CC1(C[C@@]2(C[C@H](C3=C(O2)C=C(C=C3)O)C4=CC=C(C=C4)OC)NC(=O)N1)C
InChI: InChI=1/C21H24N2O4/c1-20(2)12-21(23-19(25)22-20)11-17(13-4-7-15(26-3)8-
5-13)16-9-6-14(24)10-18(16)27-21/h4-10,17,24H,11-12H2,1-3H3,(H2,22,23,
25)/t17-,21-/m0/s1/f/h22-23H

 
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