(2R,3R,6R)-5-(2-ethoxypyridine-3-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 651880
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: N1(C(=O)c2c(nccc2)OCC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O2/c1-2-29-22-18(4-3-11-25-22)23(28)27-14-19(15-5-7-17(24)8-6-15)21-20(27)16-9-12-26(21)13-10-16/h3-8,11,16,19-21H,2,9-10,12-14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: CNDVSGSVPUAKCO-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-ethoxypyridine-3-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-ethoxypyridine-3-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-5-[(2-ethoxypyridin-3-yl)carbonyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63125503
• LogD (pH = 7.4): 2.3663495
• Log P: 2.9268403
• 摩尔折射率: 109.5629 cm^3
• 极化性: 41.799473 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.93
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4