1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 781075
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CN(Cc3ccncc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1ccncc1
• InChI: InChI=1S/C17H26N4O3S/c1-19(9-14-5-7-18-8-6-14)13-17(22)21-11-15-3-4-16(21)12-20(10-15)25(2,23)24/h5-8,15-16H,3-4,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KAAZCOBYWOKEHQ-JKSUJKDBSA-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-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: N-methyl-2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4165537
• LogD (pH = 7.4): -1.1543573
• Log P: -1.0454981
• 摩尔折射率: 95.8877 cm^3
• 极化性: 38.145626 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.01
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4