3-({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 623915
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: S(=O)(=O)(N(C)C)CCCN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: CN(S(=O)(=O)CCCN(C1CN2CCC1CC2)Cc1cccnc1)C
• InChI: InChI=1S/C18H30N4O2S/c1-20(2)25(23,24)12-4-9-22(14-16-5-3-8-19-13-16)18-15-21-10-6-17(18)7-11-21/h3,5,8,13,17-18H,4,6-7,9-12,14-15H2,1-2H3
• InChIKey: CNIVVAYXSXYZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-{1-azabicyclo[2.2.2]octan-3-yl(pyridin-3-ylmethyl)amino}-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[1-azabicyclo[2.2.2]oct-3-yl(3-pyridinylmethyl)amino]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.160202
• LogD (pH = 7.4): -1.815937
• Log P: 0.025345787
• 摩尔折射率: 101.2946 cm^3
• 极化性: 40.27275 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -0.59
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7