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

• ChemBase编号: 703165
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3ncccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1ccccn1
• InChI: InChI=1S/C15H21N3O3S/c1-22(20,21)17-9-12-5-6-14(11-17)18(10-12)15(19)8-13-4-2-3-7-16-13/h2-4,7,12,14H,5-6,8-11H2,1H3/t12-,14+/m0/s1
• InChIKey: YJUSKWUWUHZBAL-GXTWGEPZSA-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-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-2-yl)ethanone
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-(2-pyridinylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4685147
• LogD (pH = 7.4): -0.44163415
• Log P: -0.4412796
• 摩尔折射率: 82.196 cm^3
• 极化性: 32.95073 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.7
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2