(1S,5R)-3-(pyridin-3-ylmethyl)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 391951
• 分子式: C20H22F3N3
• 平均质量: 361.4039896
• 单一同位素质量: 361.17658238
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H22F3N3/c21-18-6-4-16(19(22)20(18)23)12-26-11-15-3-5-17(26)13-25(10-15)9-14-2-1-7-24-8-14/h1-2,4,6-8,15,17H,3,5,9-13H2/t15-,17+/m0/s1
• InChIKey: TXABKOXDBPRNTA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(pyridin-3-ylmethyl)-6-(2,3,4-trifluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37307164
• LogD (pH = 7.4): 2.3462687
• Log P: 3.2667549
• 摩尔折射率: 95.5771 cm^3
• 极化性: 36.19063 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.31
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4