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

• ChemBase ID: 391557
• Molecular Formular: C12H21N7O3S
• Molecular Mass: 343.40524
• Monoisotopic Mass: 343.14265857
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3nnnc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cn1cnnn1
• InChI: InChI=1S/C12H21N7O3S/c1-16(2)23(21,22)18-5-10-3-4-11(7-18)19(6-10)12(20)8-17-9-13-14-15-17/h9-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: SILFZCJXRPDXNV-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-sulfonamide
• 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-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-(1H-tetrazol-1-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Log P: -2.398459
• Molar Refractivity: 95.5466 cm^3
• Polarizability: 32.42694 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.3984604
• LogD (pH = 7.4): -2.398459

供应商提供(Chembridge)

• Log P: -2.0
• LOG S: -1.31
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 0