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

• ChemBase ID: 620120
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: N1(C(=O)Cn2nnnc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cn1cnnn1
• InChI: InChI=1S/C16H21N7O/c24-16(11-22-12-18-19-20-22)23-8-13-4-5-15(23)10-21(7-13)9-14-3-1-2-6-17-14/h1-3,6,12-13,15H,4-5,7-11H2/t13-,15+/m0/s1
• InChIKey: WJUJAJMITRSNFL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: (1S*,5R*)-3-(2-pyridinylmethyl)-6-(1H-tetrazol-1-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3031774
• LogD (pH = 7.4): -0.76906604
• Log P: -0.5234172
• Molar Refractivity: 101.0398 cm^3
• Polarizability: 33.81038 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.25
• LOG S: -1.38
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4