(2R,3S,6R)-3-(2,3-difluorophenyl)-5-[(3-fluoropyridin-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 703930
• 分子式: C21H22F3N3
• 平均质量: 373.4146896
• 单一同位素质量: 373.17658238
• SMILES: N1(C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1c(c(F)ccc1)F)Cc1ncccc1F
• Canonical SMILES: Fc1c(F)cccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncccc1F
• InChI: InChI=1S/C21H22F3N3/c22-16-5-2-8-25-18(16)12-27-11-15(14-3-1-4-17(23)19(14)24)21-20(27)13-6-9-26(21)10-7-13/h1-5,8,13,15,20-21H,6-7,9-12H2/t15-,20-,21-/m1/s1
• InChIKey: PJEJQTZCSRDKRC-IPHXSNPTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-[(3-fluoropyridin-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-[(3-fluoropyridin-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-[(3-fluoro-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84849787
• LogD (pH = 7.4): 2.5877693
• Log P: 3.1435263
• 摩尔折射率: 97.6191 cm^3
• 极化性: 37.239933 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 2.24
• LOG S: -2.83
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3