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(10bS)-7-methoxy-2-(5-methylfuran-2-yl)-1'-(phenylmethyl)spiro[1,,10b

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摘 要: (10bS)-7-methoxy-2-(5-methylfuran-2-yl)-1'-(phenylmethyl)spiro[1,,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine],Canonical SMILES: CC1=CC=C(O1)C2=NN3C(C2)C4=C(C(=CC=C4)OC)OC35CCN(CC5)CC6=CC=CC=C6,Isomeric SMILES: CC1=CC=C(O1)C2=NN3[C@@H
[Synonyms]

[Structure]
 (10bS)-7-methoxy-2-(5-methylfuran-2-yl)-1'-(phenylmethyl)spiro[1,,10b

[ Properties Computed from Structure]
Molecular Weight443.53746 [g/mol]
Molecular FormulaC27H29N3O3
XLogP4.6
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass443.220892
MonoIsotopic Mass443.220892
Topological Polar Surface Area50.4
Heavy Atom Count33
Formal Charge0
Complexity715
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)-7-methoxy-2-(5-methylfuran-2-yl)-1'-(phenylmethyl)spiro[1,
10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
Canonical SMILES: CC1=CC=C(O1)C2=NN3C(C2)C4=C(C(=CC=C4)OC)OC35CCN(CC5)CC6=CC=CC=C6
Isomeric SMILES: CC1=CC=C(O1)C2=NN3[C@@H](C2)C4=C(C(=CC=C4)OC)OC35CCN(CC5)CC6=CC=CC=C6
InChI: InChI=1/C27H29N3O3/c1-19-11-12-24(32-19)22-17-23-21-9-6-10-25(31-2)26
(21)33-27(30(23)28-22)13-15-29(16-14-27)18-20-7-4-3-5-8-20/h3-12,23H,
13-18H2,1-2H3/t23-/m0/s1

 
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