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

• ChemBase编号: 430150
• 分子式: C12H18N4O3S2
• 平均质量: 330.42632
• 单一同位素质量: 330.08203246
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C12H18N4O3S2/c1-8-11(20-14-13-8)12(17)16-6-9-3-4-10(16)7-15(5-9)21(2,18)19/h9-10H,3-7H2,1-2H3/t9-,10+/m0/s1
• InChIKey: XRVPPKFNUOONFZ-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73707587
• LogD (pH = 7.4): -0.7370757
• Log P: -0.7370757
• 摩尔折射率: 79.3471 cm^3
• 极化性: 30.65856 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.64
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 1