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

• ChemBase编号: 514247
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4c(occ4)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1ccc2c(c1)cco2
• InChI: InChI=1S/C18H23N3O4S/c1-19(2)26(23,24)20-10-13-3-5-16(12-20)21(11-13)18(22)15-4-6-17-14(9-15)7-8-25-17/h4,6-9,13,16H,3,5,10-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: JKGHJRSGSYTVLS-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56079674
• LogD (pH = 7.4): 0.5607982
• Log P: 0.5607982
• 摩尔折射率: 98.0827 cm^3
• 极化性: 39.508453 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.11
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 1