(1R,5R)-6-[2-(2-ethylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 515715
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOc1c(CC)cccc1)N(C)C
• Canonical SMILES: CCc1ccccc1OCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H31N3O3S/c1-4-17-7-5-6-8-19(17)25-12-11-21-13-16-9-10-18(21)15-22(14-16)26(23,24)20(2)3/h5-8,16,18H,4,9-15H2,1-3H3/t16-,18-/m1/s1
• InChIKey: DEGMJZCPILQMLS-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2-ethylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[2-(2-ethylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[2-(2-ethylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11236699
• LogD (pH = 7.4): 1.542651
• Log P: 1.9226457
• 摩尔折射率: 104.4943 cm^3
• 极化性: 41.776337 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5