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

• ChemBase编号: 689476
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: N1(C(=O)Nc2c(F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)Nc1ccccc1F
• InChI: InChI=1S/C20H23FN4O/c21-18-6-1-2-7-19(18)23-20(26)25-12-15-8-9-17(14-25)24(11-15)13-16-5-3-4-10-22-16/h1-7,10,15,17H,8-9,11-14H2,(H,23,26)/t15-,17-/m1/s1
• InChIKey: ACSSRRQQXAJYMB-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.42177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9106124
• LogD (pH = 7.4): 2.3107753
• Log P: 2.472943
• 摩尔折射率: 99.4125 cm^3
• 极化性: 37.65495 Å^3
• 极化表面积: 48.47 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: 1.56
• LOG S: -1.82
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3