(1S,5R)-3-methyl-6-(2,3,4-trifluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 822986
• 分子式: C14H17F3N2O2S
• 平均质量: 334.3571896
• 单一同位素质量: 334.09628345
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1c(c(c(cc1)F)F)F
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C14H17F3N2O2S/c1-18-6-9-2-3-10(8-18)19(7-9)22(20,21)12-5-4-11(15)13(16)14(12)17/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10+/m0/s1
• InChIKey: XPXYSULRKJYCIU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-(2,3,4-trifluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-(2,3,4-trifluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(2,3,4-trifluorophenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16890141
• LogD (pH = 7.4): 1.4883848
• Log P: 1.8719403
• 摩尔折射率: 76.53 cm^3
• 极化性: 29.645956 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.9
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1