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hydroxy-oxo-[4-[[2-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-1H-pyrazino

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摘 要: hydroxy-oxo-[4-[[2-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-1H-pyrazino[1,,2-a]benzimidazol-8-yl]carbamoyl]phenyl]azanium,Canonical SMILES: C1CC(OC1)CN2CCN3C(=NC4=C3C=CC(=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)O)C2,Isomeric SMILES: C1C[C@@H](OC1)CN2CCN3C(=NC4=
[Synonyms]

[Structure]
 hydroxy-oxo-[4-[[2-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-1H-pyrazino

[ Properties Computed from Structure]
Molecular Weight422.45706 [g/mol]
Molecular FormulaC22H24N5O4+
XLogP2.544
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count5
Tautomer Count2
Exact Mass422.182829
MonoIsotopic Mass422.182829
Topological Polar Surface Area99.7
Heavy Atom Count31
Formal Charge1
Complexity670
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: hydroxy-oxo-[4-[[2-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-1H-pyrazino[1,
2-a]benzimidazol-8-yl]carbamoyl]phenyl]azanium
Canonical SMILES: C1CC(OC1)CN2CCN3C(=NC4=C3C=CC(=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)O)C2
Isomeric SMILES: C1C[C@@H](OC1)CN2CCN3C(=NC4=C3C=CC(=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)O)C2
InChI: InChI=1/C22H23N5O4/c28-22(15-3-6-17(7-4-15)27(29)30)23-16-5-8-20-19(12-
16)24-21-14-25(9-10-26(20)21)13-18-2-1-11-31-18/h3-8,12,18H,1-2,9-11,
13-14H2,(H-,23,28,29,30)/p+1/t18-/m1/s1/fC22H24N5O4/h23,29H/q+1

 
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