C16H23N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NBAN
FormulaC16H23N3O2
IUPAC InChI Key
LAELJNSWQWGRDV-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C16H23N3O2/c1-21-14-5-3-13(4-6-14)18-15(20)19-10-8-16(12-19)7-2-9-17-11-16/h3-6,17H,2,7-12H2,1H3,(H,18,20)/t16-/m1/s1
IUPAC Name
(5R)-N-(4-methoxyphenyl)-3,9-diazaspiro[4.5]decane-3-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)NC(=O)N1CC[C@]2(C1)CCCNC2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805126
ChEMBL ID 1593289
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:47:58 (hh:mm:ss)

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