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ZINC00920578 2-[(3S,9aR)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,,

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摘 要:ZINC00920578 2-[(3S,9aR)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,,4]oxazin-3-yl]-N-(4-methylphenyl)acetamide,Canonical SMILES: CC1=CC=C(C=C1)NC(=O)CC2C(=O)N3CCCCC3CO2,Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)C[C@H]2C(=O)N3CCCC[C@@H]3CO2,InChI: InChI=
[Synonyms]
ZINC00920578
[Structure]
ZINC00920578 2-[(3S,9aR)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,,

[ Properties Computed from Structure]
Molecular Weight302.36818 [g/mol]
Molecular FormulaC17H22N2O3
XLogP1.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count2
Exact Mass302.163043
MonoIsotopic Mass302.163043
Topological Polar Surface Area58.6
Heavy Atom Count22
Formal Charge0
Complexity418
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: 2-[(3S,9aR)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,
4]oxazin-3-yl]-N-(4-methylphenyl)acetamide
Canonical SMILES: CC1=CC=C(C=C1)NC(=O)CC2C(=O)N3CCCCC3CO2
Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)C[C@H]2C(=O)N3CCCC[C@@H]3CO2
InChI: InChI=1/C17H22N2O3/c1-12-5-7-13(8-6-12)18-16(20)10-15-17(21)19-9-3-2-4-
14(19)11-22-15/h5-8,14-15H,2-4,9-11H2,1H3,(H,18,20)/t14-,
15+/m1/s1/f/h18H

 
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