1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 545469
• 分子式: C13H21N5O3S2
• 平均质量: 359.46754
• 单一同位素质量: 359.10858156
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3n(cnn3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CSc1nncn1C
• InChI: InChI=1S/C13H21N5O3S2/c1-16-9-14-15-13(16)22-8-12(19)18-6-10-3-4-11(18)7-17(5-10)23(2,20)21/h9-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: QQOAIKIKUOXGIZ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.37
• 极化表面积: 88.4 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.690046
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6234589
• LogD (pH = 7.4): -1.6233364
• Log P: -1.6233349
• 摩尔折射率: 89.9494 cm^3
• 极化性: 34.712246 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3