1,3,8-Triazaspiro[4.5]decan-2-one | C7H13N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9WOG
FormulaC7H13N3O
IUPAC InChI Key
XLZONOPLKJMTSW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H13N3O/c11-6-9-5-7(10-6)1-3-8-4-2-7/h8H,1-5H2,(H2,9,10,11)
IUPAC Name
1,3,8-Triazaspiro[4.5]decan-2-one
Common Name1,3,8-Triazaspiro[4.5]decan-2-one
Canonical SMILES (Daylight)
O=C1NCC2(N1)CCNCC2
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID70062
ChemSpider ID336711
ChEMBL ID 1997292
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time10 days, 21:31:16 (hh:mm:ss)

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