1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 788672
• 分子式: C15H21N3O3S2
• 平均质量: 355.47554
• 单一同位素质量: 355.10243355
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3ncccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CSc1ccccn1
• InChI: InChI=1S/C15H21N3O3S2/c1-23(20,21)17-8-12-5-6-13(10-17)18(9-12)15(19)11-22-14-4-2-3-7-16-14/h2-4,7,12-13H,5-6,8-11H2,1H3/t12-,13+/m0/s1
• InChIKey: DEKVXKNEMAMRDK-QWHCGFSZSA-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-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[(2-pyridinylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.740694
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0784014
• LogD (pH = 7.4): -0.0755901
• Log P: -0.07555413
• 摩尔折射率: 90.565 cm^3
• 极化性: 36.0192 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3