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

• ChemBase编号: 601120
• 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)Cc3cnccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1cccnc1
• InChI: InChI=1S/C15H21N3O3S/c1-22(20,21)17-9-13-4-5-14(11-17)18(10-13)15(19)7-12-3-2-6-16-8-12/h2-3,6,8,13-14H,4-5,7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: WJMWYBKHFUFQJV-UONOGXRCSA-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-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethanone
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-(pyridin-3-ylacetyl)-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): -0.90816385
• LogD (pH = 7.4): -0.82827675
• Log P: -0.8271299
• 摩尔折射率: 82.568 cm^3
• 极化性: 32.95006 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