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(5S)-1-(3-dimethylaminopropyl)-4-[hydroxy-(3-methyl-4-propan-2-,yloxy

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摘 要: (5S)-1-(3-dimethylaminopropyl)-4-[hydroxy-(3-methyl-4-propan-2-,yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione,Canonical SMILES: CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCN(C)C)C3=CC=C(C=C3)O)O)OC(C)C,Isomeric SMILES: CC1=C(C=CC(=C1)C(
[Synonyms]

[Structure]
 (5S)-1-(3-dimethylaminopropyl)-4-[hydroxy-(3-methyl-4-propan-2-,yloxy

[ Properties Computed from Structure]
Molecular Weight452.54268 [g/mol]
Molecular FormulaC26H32N2O5
XLogP3.8
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count6
Exact Mass452.231122
MonoIsotopic Mass452.231122
Topological Polar Surface Area90.3
Heavy Atom Count33
Formal Charge0
Complexity726
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5S)-1-(3-dimethylaminopropyl)-4-[hydroxy-(3-methyl-4-propan-2-
yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
Canonical SMILES: CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCN(C)C)C3=CC=C(C=C3)O)O)OC(C)C
Isomeric SMILES: CC1=C(C=CC(=C1)C(=C2[C@@H](N(C(=O)C2=O)CCCN(C)C)C3=CC=C(C=C3)O)O)OC(C)C
InChI: InChI=1/C26H32N2O5/c1-16(2)33-21-12-9-19(15-17(21)3)24(30)22-23(18-7-10-
20(29)11-8-18)28(26(32)25(22)31)14-6-13-27(4)5/h7-12,15-16,23,29-30H,6,
13-14H2,1-5H3/t23-/m0/s1

 
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