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

• ChemBase编号: 445898
• 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)c1cc(cc(c1)F)F)N1CCC2CC1)c1c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H20F2N4/c22-16-8-15(9-17(23)10-16)18-12-27(21-14(11-24)2-1-5-25-21)19-13-3-6-26(7-4-13)20(18)19/h1-2,5,8-10,13,18-20H,3-4,6-7,12H2/t18-,19+,20+/m0/s1
• InChIKey: VLZFYNTWYWVZRT-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(3,5-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-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carbonitrile
• 别名: 2-[(3R*,3aR*,7aR*)-3-(3,5-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): 1.5665714
• LogD (pH = 7.4): 3.1948228
• Log P: 3.5365531
• 摩尔折射率: 99.8459 cm^3
• 极化性: 37.170662 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: 3.45
• LOG S: -4.08
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 2