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ZINC00881879 (4R,4'R)-6'-chloro-7'-hydroxy-6,6-dimethyl-4'-(3-methylph

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摘 要:ZINC00881879 (4R,4'R)-6'-chloro-7'-hydroxy-6,6-dimethyl-4'-(3-methylphenyl)spiro[1,,3-diazinane-4,2'-chroman]-2-thione,Canonical SMILES: CC1=CC=CC(=C1)C2CC3(CC(NC(=S)N3)(C)C)OC4=CC(=C(C=C24)Cl)O,Isomeric SMILES: CC1=CC=CC(=C1)[C@H]2C[C@]3(CC(NC(=S)N3
[Synonyms]
ZINC00881879
[Structure]
ZINC00881879 (4R,4'R)-6'-chloro-7'-hydroxy-6,6-dimethyl-4'-(3-methylph

[ Properties Computed from Structure]
Molecular Weight402.93752 [g/mol]
Molecular FormulaC21H23ClN2O2S
XLogP4.9
H-Bond Donor3
H-Bond Acceptor2
Rotatable Bond Count1
Tautomer Count9
Exact Mass402.116876
MonoIsotopic Mass402.116876
Topological Polar Surface Area53.5
Heavy Atom Count27
Formal Charge0
Complexity589
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'R)-6'-chloro-7'-hydroxy-6,6-dimethyl-4'-(3-methylphenyl)spiro[1,
3-diazinane-4,2'-chroman]-2-thione
Canonical SMILES: CC1=CC=CC(=C1)C2CC3(CC(NC(=S)N3)(C)C)OC4=CC(=C(C=C24)Cl)O
Isomeric SMILES: CC1=CC=CC(=C1)[C@H]2C[C@]3(CC(NC(=S)N3)(C)C)OC4=CC(=C(C=C24)Cl)O
InChI: InChI=1/C21H23ClN2O2S/c1-12-5-4-6-13(7-12)15-10-21(11-20(2,
3)23-19(27)24-21)26-18-9-17(25)16(22)8-14(15)18/h4-9,15,25H,10-11H2,
1-3H3,(H2,23,24,27)/t15-,21-/m1/s1/f/h23-24H

 
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