| CAS Number | 254744-55-3 |
| Catalog Number | AG019EY0(AGN-PC-0WG47O) |
| Chemical Name | 3-(4-Bromo-3-[1,3]dioxolan-2-yl-benzyl)-2-butyl-1,3-diaza-spiro[4.4]non-1-en-4-one |
| IUPAC Name | 3-[[4-bromo-3-(1,3-dioxolan-2-yl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one |
| InChI | InChI=1S/C21H27BrN2O3/c1-2-3-6-18-23-21(9-4-5-10-21)20(25)24(18)14-15-7-8-17(22)16(13-15)19-26-11-12-27-19/h7-8,13,19H,2-6,9-12,14H2,1H3 |
| InChI Key | XQNFMIRCNYNJRD-UHFFFAOYSA-N |
| MDL Number | MFCD20270118 |
| Molecular Formula | C21H27BrN2O3 |
| Molecular Weight | 435.3547 |
| SMILES | CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC(=C(C=C3)Br)C4OCCO4 |
| Synonyms | 254744-55-3,
3-(4-BROMO-3-[1,3]DIOXOLAN-2-YL-BENZYL)-2-BUTYL-1,3-DIAZA-SPIRO[4.4]NON-1-EN-4-ONE,
3-(4-Bromo-3-(1,3-dioxolan-2-yl)benzyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one,
3-[[4-bromo-3-(1,3-dioxolan-2-yl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one,
SCHEMBL4771603,
MFCD20270118,
ZINC140226960,
TZ000657,
CS-0036331,
|
| Complexity | 570 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 434.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 435.362g/mol |
| Monoisotopic Mass | 434.121g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 51.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
Lot Number