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ZINC00930025 1-[(2S)-2-ethylpiperidin-1-yl]-2-[(7-methyl-[1,3]dioxolo[

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摘 要:ZINC00930025 1-[(2S)-2-ethylpiperidin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,,5-g]quinolin-6-yl)sulfanyl]ethanone,Canonical SMILES: CCC1CCCCN1C(=O)CSC2=C(C=C3C=C4C(=CC3=N2)OCO4)C,Isomeric SMILES: CC[C@H]1CCCCN1C(=O)CSC2=C(C=C3C=C4C(=CC3=N2)OCO4)C,InChI: I
[Synonyms]
ZINC00930025
[Structure]
ZINC00930025 1-[(2S)-2-ethylpiperidin-1-yl]-2-[(7-methyl-[1,3]dioxolo[

[ Properties Computed from Structure]
Molecular Weight372.48116 [g/mol]
Molecular FormulaC20H24N2O3S
XLogP3.7
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass372.150763
MonoIsotopic Mass372.150763
Topological Polar Surface Area51.7
Heavy Atom Count26
Formal Charge0
Complexity505
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(2S)-2-ethylpiperidin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,
5-g]quinolin-6-yl)sulfanyl]ethanone
Canonical SMILES: CCC1CCCCN1C(=O)CSC2=C(C=C3C=C4C(=CC3=N2)OCO4)C
Isomeric SMILES: CC[C@H]1CCCCN1C(=O)CSC2=C(C=C3C=C4C(=CC3=N2)OCO4)C
InChI: InChI=1/C20H24N2O3S/c1-3-15-6-4-5-7-22(15)19(23)11-26-20-13(2)8-14-9-17-
18(25-12-24-17)10-16(14)21-20/h8-10,15H,3-7,11-12H2,1-2H3/t15-/m0/s1

 
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