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ZINC00921453 [(3S)-2-(4-methylphenyl)sulfonyl-3,,4-dihydro-1H-isoquino

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摘 要:ZINC00921453 [(3S)-2-(4-methylphenyl)sulfonyl-3,,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)N4CCOCC4,Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N4CCOCC4
[Synonyms]
ZINC00921453
[Structure]
ZINC00921453 [(3S)-2-(4-methylphenyl)sulfonyl-3,,4-dihydro-1H-isoquino

[ Properties Computed from Structure]
Molecular Weight400.49126 [g/mol]
Molecular FormulaC21H24N2O4S
XLogP2.1
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count3
Exact Mass400.145678
MonoIsotopic Mass400.145678
Topological Polar Surface Area66.9
Heavy Atom Count28
Formal Charge0
Complexity648
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: [(3S)-2-(4-methylphenyl)sulfonyl-3,
4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)N4CCOCC4
Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N4CCOCC4
InChI: InChI=1/C21H24N2O4S/c1-16-6-8-19(9-7-16)28(25,
26)23-15-18-5-3-2-4-17(18)14-20(23)21(24)22-10-12-27-13-11-22/h2-9,20H,
10-15H2,1H3/t20-/m0/s1

 
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