(1R,5R)-6-[(3,4-dimethoxypyridin-2-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 386121
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(c(ccn3)OC)OC)C[C@H](C1)CC2)C
• Canonical SMILES: COc1c(nccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-22-15-6-7-17-14(16(15)23-2)11-18-8-12-4-5-13(18)10-19(9-12)24(3,20)21/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: JSAOKVFDBNIBJX-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3,4-dimethoxypyridin-2-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3,4-dimethoxypyridin-2-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9705629
• LogD (pH = 7.4): -0.41279352
• Log P: -0.3977616
• 摩尔折射率: 90.5917 cm^3
• 极化性: 36.46587 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.68
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4