(1R,5R)-N,N-dimethyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 380660
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3cn(nc3)C)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)CCc1cnn(c1)C
• InChI: InChI=1S/C16H27N5O3S/c1-18(2)25(23,24)20-10-14-4-6-15(12-20)21(11-14)16(22)7-5-13-8-17-19(3)9-13/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: DNLRUXAAGIYPLW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7458359
• LogD (pH = 7.4): -0.74573237
• Log P: -0.74573106
• Molar Refractivity: 106.7974 cm^3
• Polarizability: 37.648216 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.17
• LOG S: -2.21
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 3