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

• ChemBase编号: 468909
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O/c1-24-19-12-16(6-9-25-19)22(28)27-13-18(14-2-4-17(23)5-3-14)21-20(27)15-7-10-26(21)11-8-15/h2-6,9,12,15,18,20-21H,7-8,10-11,13H2,1H3,(H,24,25)/t18-,20+,21+/m0/s1
• InChIKey: VTMQWTHNTQCXEC-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31156275
• LogD (pH = 7.4): 1.5141438
• Log P: 2.200482
• 摩尔折射率: 108.5449 cm^3
• 极化性: 40.410866 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3