(1R,5R)-N,N-dimethyl-6-{2-[methyl(phenyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 766925
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CN(c3ccccc3)C)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)CN(c1ccccc1)C
• InChI: InChI=1S/C18H28N4O3S/c1-19(2)26(24,25)21-11-15-9-10-17(13-21)22(12-15)18(23)14-20(3)16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3/t15-,17+/m0/s1
• InChIKey: MOSKFKKNJJWRAB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{2-[methyl(phenyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{2-[methyl(phenyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(N-methyl-N-phenylglycyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 18.541298
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3301174
• LogD (pH = 7.4): 0.33011907
• Log P: 0.3301191
• 摩尔折射率: 102.4986 cm^3
• 极化性: 40.177208 Å^3
• 极化表面积: 64.17 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: 3
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.38
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3