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

• ChemBase编号: 357941
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3cnccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1cccnc1
• InChI: InChI=1S/C16H23N3O3S/c1-23(21,22)18-10-14-4-6-15(12-18)19(11-14)16(20)7-5-13-3-2-8-17-9-13/h2-3,8-9,14-15H,4-7,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: OBTXSPDUZPKRPJ-LSDHHAIUSA-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]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[3-(3-pyridinyl)propanoyl]-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): -0.4744732
• LogD (pH = 7.4): -0.38388345
• Log P: -0.38256127
• 摩尔折射率: 87.169 cm^3
• 极化性: 34.784187 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: 0.66
• LOG S: -0.92
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3