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

• ChemBase ID: 663004
• Molecular Formular: C17H22N6O3S
• Molecular Mass: 390.45998
• Monoisotopic Mass: 390.14740959
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3nc(nn3)c3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N6O3S/c1-27(25,26)21-9-13-7-8-15(11-21)22(10-13)16(24)12-23-19-17(18-20-23)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+/m0/s1
• InChIKey: PZECTDYMHVVEJY-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanone
• Synonyms: (1R*,5R*)-3-(methylsulfonyl)-6-[(5-phenyl-2H-tetrazol-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.72842556
• LogD (pH = 7.4): 0.72842556
• Log P: 0.72842556
• Molar Refractivity: 122.0801 cm^3
• Polarizability: 39.203075 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.25
• LOG S: -3.11
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3