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

• ChemBase编号: 721307
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N4O/c1-12-9-25-17(10-24-12)21(28)27-11-15(14-3-2-4-16(22)18(14)23)20-19(27)13-5-7-26(20)8-6-13/h2-4,9-10,13,15,19-20H,5-8,11H2,1H3/t15-,19+,20+/m0/s1
• InChIKey: GXAZYEMZZZSTKJ-CWFSZBLJSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.88
• LOG S: -3.61
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 100.3166 cm^3
• 极化性: 38.030064 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19680268
• LogD (pH = 7.4): 1.4647142
• Log P: 1.5754962