(1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

• ChemBase编号: 863072
• 分子式: C16H24FN3O2S
• 平均质量: 341.4440632
• 单一同位素质量: 341.15732624
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24FN3O2S/c1-18(2)23(21,22)20-11-14-5-8-16(20)12-19(10-14)9-13-3-6-15(17)7-4-13/h3-4,6-7,14,16H,5,8-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XLYKBEHCGPVMIM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70392746
• LogD (pH = 7.4): 0.88843393
• Log P: 1.1877811
• 摩尔折射率: 89.1289 cm^3
• 极化性: 35.329376 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.36
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2