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

• ChemBase编号: 852587
• 分子式: C20H20F2N4O2
• 平均质量: 386.3952064
• 单一同位素质量: 386.15543234
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H20F2N4O2/c21-14-3-1-2-12(17(14)22)13-10-26(20(28)15-8-24-16(27)9-23-15)18-11-4-6-25(7-5-11)19(13)18/h1-3,8-9,11,13,18-19H,4-7,10H2,(H,24,27)/t13-,18+,19+/m0/s1
• InChIKey: PSPARZJMKIJOPN-MJXNMMHHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.69195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3610672
• LogD (pH = 7.4): 1.6232228
• Log P: 1.7350183
• 摩尔折射率: 98.0195 cm^3
• 极化性: 36.935314 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.93
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2