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(10bS)-2-(4-chlorophenyl)-7-methoxy-1'-methylspiro[1,,10b-dihydropyra

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摘 要: (10bS)-2-(4-chlorophenyl)-7-methoxy-1'-methylspiro[1,,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine],Canonical SMILES: CN1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)Cl)C5=C(O2)C(=CC=C5)OC,Isomeric SMILES: CN1CCC2(CC1)N3[C@@H](CC(=N3)C4=CC=C(C=C4)
[Synonyms]

[Structure]
 (10bS)-2-(4-chlorophenyl)-7-methoxy-1'-methylspiro[1,,10b-dihydropyra

[ Properties Computed from Structure]
Molecular Weight397.89786 [g/mol]
Molecular FormulaC22H24ClN3O2
XLogP4.5
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count2
Exact Mass397.155705
MonoIsotopic Mass397.155705
Topological Polar Surface Area37.3
Heavy Atom Count28
Formal Charge0
Complexity599
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: (10bS)-2-(4-chlorophenyl)-7-methoxy-1'-methylspiro[1,
10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
Canonical SMILES: CN1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)Cl)C5=C(O2)C(=CC=C5)OC
Isomeric SMILES: CN1CCC2(CC1)N3[C@@H](CC(=N3)C4=CC=C(C=C4)Cl)C5=C(O2)C(=CC=C5)OC
InChI: InChI=1/C22H24ClN3O2/c1-25-12-10-22(11-13-25)26-19(17-4-3-5-20(27-2)21
(17)28-22)14-18(24-26)15-6-8-16(23)9-7-15/h3-9,19H,10-14H2,
1-2H3/t19-/m0/s1

 
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