2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 519122
• 分子式: C21H20F2N4
• 平均质量: 366.4071064
• 单一同位素质量: 366.1656031
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H20F2N4/c22-17-5-1-4-15(18(17)23)16-12-27(21-14(11-24)3-2-8-25-21)19-13-6-9-26(10-7-13)20(16)19/h1-5,8,13,16,19-20H,6-7,9-10,12H2/t16-,19+,20+/m0/s1
• InChIKey: PNDKCDYAPUTIAZ-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carbonitrile
• 别名: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5797694
• LogD (pH = 7.4): 3.202249
• Log P: 3.5365531
• 摩尔折射率: 99.8459 cm^3
• 极化性: 37.16983 Å^3
• 极化表面积: 43.16 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: 3.32
• LOG S: -3.96
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 2