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3-[(S)-(di(propan-2-yl)amino)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5

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摘 要: 3-[(S)-(di(propan-2-yl)amino)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-,yl]methyl]-5,7-dimethyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)C(C3=NN=NN3CC4CCCO4)N(C(C)C)C(C)C)C,Isomeric SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)[C@@H](C3=NN=
[Synonyms]

[Structure]
 3-[(S)-(di(propan-2-yl)amino)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5

[ Properties Computed from Structure]
Molecular Weight438.56576 [g/mol]
Molecular FormulaC24H34N6O2
XLogP2.5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count2
Exact Mass438.274324
MonoIsotopic Mass438.274324
Topological Polar Surface Area85.2
Heavy Atom Count32
Formal Charge0
Complexity690
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: 3-[(S)-(di(propan-2-yl)amino)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-
yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)C(C3=NN=NN3CC4CCCO4)N(C(C)C)C(C)C)C
Isomeric SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)[C@@H](C3=NN=NN3C[C@@H]4CCCO4)N(C(C)C)C(C)C)C
InChI: InChI=1/C24H34N6O2/c1-14(2)30(15(3)4)22(23-26-27-28-29(23)13-18-8-7-9-
32-18)20-12-19-17(6)10-16(5)11-21(19)25-24(20)31/h10-12,14-15,18,22H,
7-9,13H2,1-6H3,(H,25,31)/t18-,22-/m0/s1/f/h25H

 
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