(1R,5R)-6-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 502267
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3c(ncc3)CC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-4-15-17-7-8-19(15)12-16(22)21-10-13-5-6-14(21)11-20(9-13)25(23,24)18(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: LETJGWYNWOFYHP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-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): -1.8315655
• LogD (pH = 7.4): -1.0243766
• Log P: -0.8491181
• 摩尔折射率: 94.9891 cm^3
• 极化性: 37.657272 Å^3
• 极化表面积: 78.75 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: 4
• 质子供体: 0
• Log P: -1.01
• LOG S: -2.34
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3