(1R,5R)-N,N-dimethyl-6-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 316330
• Molecular Formular: C13H21N7O2
• Molecular Mass: 307.35154
• Monoisotopic Mass: 307.17567295
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cn3nnnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cn1cnnn1
• InChI: InChI=1S/C13H21N7O2/c1-17(2)13(22)18-5-10-3-4-11(7-18)20(6-10)12(21)8-19-9-14-15-16-19/h9-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: ZFIVELDSMRDIEH-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-(1H-tetrazol-1-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7709893
• LogD (pH = 7.4): -1.7709888
• Log P: -1.7709888
• Molar Refractivity: 91.8476 cm^3
• Polarizability: 29.721647 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.37
• LOG S: -2.44
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2