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

• ChemBase编号: 749171
• 分子式: C22H20F2N4O
• 平均质量: 394.4172064
• 单一同位素质量: 394.16051772
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H20F2N4O/c23-18-3-1-2-16(19(18)24)17-12-28(20-13-6-8-27(9-7-13)21(17)20)22(29)14-4-5-15(10-25)26-11-14/h1-5,11,13,17,20-21H,6-9,12H2/t17-,20-,21-/m1/s1
• InChIKey: IGJGUAJQYKJBEH-DUXKGJEZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0748117
• LogD (pH = 7.4): 2.3909702
• Log P: 2.5178945
• 摩尔折射率: 103.6036 cm^3
• 极化性: 38.982086 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.89
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2