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

• ChemBase编号: 864228
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(nccc3)OCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O4S/c1-4-25-16-15(6-5-9-18-16)17(22)21-11-13-7-8-14(21)12-20(10-13)26(23,24)19(2)3/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: HANVPSVKSRJRHM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.022463692
• LogD (pH = 7.4): -0.022404118
• Log P: -0.022403358
• 摩尔折射率: 98.61 cm^3
• 极化性: 38.655884 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -3.03
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3