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ZINC00881839 [(4R,4'S)-5',6,6-trimethyl-4'-(4-methylphenyl)-2-sulfanyl

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摘 要:ZINC00881839 [(4R,4'S)-5',6,6-trimethyl-4'-(4-methylphenyl)-2-sulfanylidenespiro[1,,3-diazinane-4,2'-chroman]-7'-yl] acetate,Canonical SMILES: CC1=CC=C(C=C1)C2CC3(CC(NC(=S)N3)(C)C)OC4=C2C(=CC(=C4)OC(=O)C)C,Isomeric SMILES: CC1=CC=C(C=C1)[C@@H]2C[C@]3
[Synonyms]
ZINC00881839
[Structure]
ZINC00881839 [(4R,4'S)-5',6,6-trimethyl-4'-(4-methylphenyl)-2-sulfanyl

[ Properties Computed from Structure]
Molecular Weight424.55572 [g/mol]
Molecular FormulaC24H28N2O3S
XLogP4.9
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count3
Exact Mass424.182063
MonoIsotopic Mass424.182063
Topological Polar Surface Area59.6
Heavy Atom Count30
Formal Charge0
Complexity675
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)-5',6,6-trimethyl-4'-(4-methylphenyl)-2-sulfanylidenespiro[1,
3-diazinane-4,2'-chroman]-7'-yl] acetate
Canonical SMILES: CC1=CC=C(C=C1)C2CC3(CC(NC(=S)N3)(C)C)OC4=C2C(=CC(=C4)OC(=O)C)C
Isomeric SMILES: CC1=CC=C(C=C1)[C@@H]2C[C@]3(CC(NC(=S)N3)(C)C)OC4=C2C(=CC(=C4)OC(=O)C)C
InChI: InChI=1/C24H28N2O3S/c1-14-6-8-17(9-7-14)19-12-24(13-23(4,
5)25-22(30)26-24)29-20-11-18(28-16(3)27)10-15(2)21(19)20/h6-11,19H,
12-13H2,1-5H3,(H2,25,26,30)/t19-,24+/m0/s1/f/h25-26H

 
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