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

• ChemBase编号: 786255
• 分子式: C19H20F2N4
• 平均质量: 342.3857064
• 单一同位素质量: 342.1656031
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)c1nccnc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cnccn1
• InChI: InChI=1S/C19H20F2N4/c20-14-7-13(8-15(21)9-14)16-11-25(17-10-22-3-4-23-17)18-12-1-5-24(6-2-12)19(16)18/h3-4,7-10,12,16,18-19H,1-2,5-6,11H2/t16-,18+,19+/m0/s1
• InChIKey: GZYLFGLVHNAJMN-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(pyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(pyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-pyrazin-2-yloctahydro-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): 0.38141552
• LogD (pH = 7.4): 2.0538766
• Log P: 2.4627845
• 摩尔折射率: 91.9674 cm^3
• 极化性: 34.454426 Å^3
• 极化表面积: 32.26 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: 2.9
• LOG S: -3.17
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2