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

• ChemBase编号: 728736
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(OCC)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O3S/c1-4-24-18-8-6-5-7-16(18)13-20-11-15-9-10-17(20)14-21(12-15)25(22,23)19(2)3/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: FAAPFJFFOPINOI-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-ethoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(2-ethoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2-ethoxybenzyl)-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): -0.5312489
• LogD (pH = 7.4): 1.0007237
• Log P: 1.2442158
• 摩尔折射率: 100.1243 cm^3
• 极化性: 40.00858 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4