(1S,5R)-3-methanesulfonyl-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 584661
• 分子式: C13H19N3O4S2
• 平均质量: 345.43766
• 单一同位素质量: 345.0816981
• SMILES: S(=O)(=O)(N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2)c1cnccc1
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C13H19N3O4S2/c1-21(17,18)15-8-11-4-5-12(10-15)16(9-11)22(19,20)13-3-2-6-14-7-13/h2-3,6-7,11-12H,4-5,8-10H2,1H3/t11-,12+/m0/s1
• InChIKey: YTWHRHSQCMHPRY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methanesulfonyl-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methanesulfonyl-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(methylsulfonyl)-6-(3-pyridinylsulfonyl)-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): -1.0519197
• LogD (pH = 7.4): -1.051905
• Log P: -1.0519048
• 摩尔折射率: 81.5961 cm^3
• 极化性: 33.410175 Å^3
• 极化表面积: 87.65 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: 0.67
• LOG S: -2.29
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 1