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(4S)-2-amino-1-(4-methoxyphenyl)-7,,7-dimethyl-4-[4-(morpholin-4-ylme

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摘 要: (4S)-2-amino-1-(4-methoxyphenyl)-7,,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,,8-dihydro-4H-quinoline-3-carbonitrile,Canonical SMILES: CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)OC)N)C#N)C4=CC(=CS4)CN5CCOCC5)C(=O)C1)C,Isomeric SMILES: CC1(CC
[Synonyms]

[Structure]
 (4S)-2-amino-1-(4-methoxyphenyl)-7,,7-dimethyl-4-[4-(morpholin-4-ylme

[ Properties Computed from Structure]
Molecular Weight504.64368 [g/mol]
Molecular FormulaC28H32N4O3S
XLogP3
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count5
Tautomer Count10
Exact Mass504.219512
MonoIsotopic Mass504.219512
Topological Polar Surface Area91.8
Heavy Atom Count36
Formal Charge0
Complexity969
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: (4S)-2-amino-1-(4-methoxyphenyl)-7,
7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,
8-dihydro-4H-quinoline-3-carbonitrile
Canonical SMILES: CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)OC)N)C#N)C4=CC(=CS4)CN5CCOCC5)C(=O)C1)C
Isomeric SMILES: CC1(CC2=C([C@H](C(=C(N2C3=CC=C(C=C3)OC)N)C#N)C4=CC(=CS4)CN5CCOCC5)C(=O)
C1)C
InChI: InChI=1/C28H32N4O3S/c1-28(2)13-22-26(23(33)14-28)25(24-12-18(17-36-24)
16-31-8-10-35-11-9-31)21(15-29)27(30)32(22)19-4-6-20(34-3)7-5-19/h4-7,
12,17,25H,8-11,13-14,16,30H2,1-3H3/t25-/m1/s1

 
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