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

• ChemBase编号: 329598
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnccc1C
• InChI: InChI=1S/C22H24FN3O/c1-14-6-9-24-12-18(14)22(27)26-13-19(15-2-4-17(23)5-3-15)21-20(26)16-7-10-25(21)11-8-16/h2-6,9,12,16,19-21H,7-8,10-11,13H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: DXLNLGMFEREJBM-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22984943
• LogD (pH = 7.4): 2.0099862
• Log P: 2.6466675
• 摩尔折射率: 103.0788 cm^3
• 极化性: 39.187878 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2