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Home > Other Heterocycles > 24868-65-3
24868-65-3 | 1-Thia-4,8-diazaspiro[4.5]decan-3-one, 8-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2-methyl-, (2Z)-2-butenedioate (1:1)
CAS No: 24868-65-3 Catalog No: AG002PPK MDL No:
Product Description
Catalog Number:
AG002PPK
Chemical Name:
1-Thia-4,8-diazaspiro[4.5]decan-3-one, 8-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2-methyl-, (2Z)-2-butenedioate (1:1)
CAS Number:
24868-65-3
Molecular Formula:
C21H26N2O7S
Molecular Weight:
450.5053
IUPAC Name:
but-2-enedioic acid;8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
InChI:
InChI=1S/C17H22N2O3S.C4H4O4/c1-12-16(20)18-17(23-12)6-8-19(9-7-17)10-13-11-21-14-4-2-3-5-15(14)22-13;5-3(6)1-2-4(7)8/h2-5,12-13H,6-11H2,1H3,(H,18,20);1-2H,(H,5,6)(H,7,8)
InChI Key:
POLXLYADTRQESY-UHFFFAOYSA-N
SMILES:
O=C1NC2(SC1C)CCN(CC2)CC1COc2c(O1)cccc2.OC(=O)/C=C\C(=O)O
Properties
Complexity:
572
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.146g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
450.506g/mol
Monoisotopic Mass:
450.146g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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