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

• ChemBase编号: 863099
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(C(=O)c2c(nccc2)OC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-28-21-17(3-2-10-24-21)22(27)26-13-18(14-4-6-16(23)7-5-14)20-19(26)15-8-11-25(20)12-9-15/h2-7,10,15,18-20H,8-9,11-13H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: GCUBPNGQEDQKLF-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(2-methoxypyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(2-methoxypyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(2-methoxypyridin-3-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27387324
• LogD (pH = 7.4): 2.009098
• Log P: 2.5700324
• 摩尔折射率: 104.8143 cm^3
• 极化性: 39.962353 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3