2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 758790
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1(nnnc1C)CC(=O)N1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)Cn1nnnc1C
• InChI: InChI=1S/C17H21N7O2/c1-12-19-20-21-24(12)11-16(25)23-9-13-2-3-15(23)10-22(8-13)17(26)14-4-6-18-7-5-14/h4-7,13,15H,2-3,8-11H2,1H3/t13-,15+/m0/s1
• InChIKey: MNSVMUNMSFARIB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-3-isonicotinoyl-6-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.128079
• LogD (pH = 7.4): -1.1252646
• Log P: -1.1252286
• Molar Refractivity: 106.3318 cm^3
• Polarizability: 35.10171 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 0
• Log P: -1.66
• LOG S: -1.68
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6