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

• ChemBase编号: 841360
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C17H26N2O2S/c1-12-7-13(2)17(14(3)8-12)22(20,21)19-10-15-5-6-16(11-19)18(4)9-15/h7-8,15-16H,5-6,9-11H2,1-4H3/t15-,16-/m1/s1
• InChIKey: FYIRHEXOOYHIFL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-(2,4,6-trimethylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-(2,4,6-trimethylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(mesitylsulfonyl)-6-methyl-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): 0.92699283
• LogD (pH = 7.4): 2.590493
• Log P: 2.9840987
• 摩尔折射率: 91.0044 cm^3
• 极化性: 35.69561 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: 3.64
• LOG S: -3.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1