(1R,5R)-N-[2-(2-fluorophenyl)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 721260
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)NCCc3c(F)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)NCCc1ccccc1F
• InChI: InChI=1S/C17H24FN3O3S/c1-25(23,24)20-10-13-6-7-15(12-20)21(11-13)17(22)19-9-8-14-4-2-3-5-16(14)18/h2-5,13,15H,6-12H2,1H3,(H,19,22)/t13-,15+/m0/s1
• InChIKey: LXZLSFQHWHPKMI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-[2-(2-fluorophenyl)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5R)-N-[2-(2-fluorophenyl)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5R*)-N-[2-(2-fluorophenyl)ethyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.374079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60216916
• LogD (pH = 7.4): 0.60216945
• Log P: 0.60216945
• 摩尔折射率: 93.1604 cm^3
• 极化性: 36.53083 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3