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

• ChemBase编号: 497763
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1ncc(nc1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H23FN4O/c1-13-10-24-18(11-23-13)21(27)26-12-17(14-2-4-16(22)5-3-14)20-19(26)15-6-8-25(20)9-7-15/h2-5,10-11,15,17,19-20H,6-9,12H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: MOESTWQBXQKBHL-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(5-methylpyrazin-2-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): -0.8452657
• LogD (pH = 7.4): 0.8857805
• Log P: 1.4327942
• 摩尔折射率: 100.1002 cm^3
• 极化性: 38.317184 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2