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

• ChemBase编号: 680688
• 分子式: C15H20FN3O
• 平均质量: 277.3372032
• 单一同位素质量: 277.1590405
• SMILES: N1(C(=O)Nc2c(F)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C15H20FN3O/c1-18-8-11-6-7-12(10-18)19(9-11)15(20)17-14-5-3-2-4-13(14)16/h2-5,11-12H,6-10H2,1H3,(H,17,20)/t11-,12+/m0/s1
• InChIKey: JNLJUWZBPVNADL-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.408537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9334056
• LogD (pH = 7.4): 0.8279688
• Log P: 1.8846705
• 摩尔折射率: 77.479 cm^3
• 极化性: 28.97345 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.56
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1