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

• ChemBase ID: 650820
• Molecular Formular: C18H24N6O3S
• Molecular Mass: 404.48656
• Monoisotopic Mass: 404.16305966
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(n4cnnc4)ccc3)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)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H24N6O3S/c1-21(2)28(26,27)23-9-14-6-7-17(11-23)24(10-14)18(25)15-4-3-5-16(8-15)22-12-19-20-13-22/h3-5,8,12-14,17H,6-7,9-11H2,1-2H3/t14-,17+/m0/s1
• InChIKey: HCNFZJVASHTKHB-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[3-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7957496
• LogD (pH = 7.4): -0.79561406
• Log P: -0.79561234
• Molar Refractivity: 117.4062 cm^3
• Polarizability: 41.364697 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.52
• LOG S: -2.16
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2