(1R,5R)-N-(3-fluorophenyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 652952
• 分子式: C15H20FN3O3S
• 平均质量: 341.4010032
• 单一同位素质量: 341.12094074
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Nc3cc(F)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H20FN3O3S/c1-23(21,22)18-8-11-5-6-14(10-18)19(9-11)15(20)17-13-4-2-3-12(16)7-13/h2-4,7,11,14H,5-6,8-10H2,1H3,(H,17,20)/t11-,14+/m0/s1
• InChIKey: GLPMPHGUXDVZIW-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(3-fluorophenyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5R)-N-(3-fluorophenyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5R*)-N-(3-fluorophenyl)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.846029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60660356
• LogD (pH = 7.4): 0.60660213
• Log P: 0.6066036
• 摩尔折射率: 85.3512 cm^3
• 极化性: 32.867607 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.97
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1