3-{[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}pyridin-2-amine

• ChemBase编号: 387291
• 分子式: C21H24F2N4
• 平均质量: 370.4388664
• 单一同位素质量: 370.19690323
• SMILES: N1(C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1c(c(F)ccc1)F)Cc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4/c22-17-5-1-4-15(18(17)23)16-12-27(11-14-3-2-8-25-21(14)24)19-13-6-9-26(10-7-13)20(16)19/h1-5,8,13,16,19-20H,6-7,9-12H2,(H2,24,25)/t16-,19+,20+/m0/s1
• InChIKey: QJKCAYPGEVHYNA-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41370618
• LogD (pH = 7.4): 1.4184785
• Log P: 2.684884
• 摩尔折射率: 102.9388 cm^3
• 极化性: 38.68219 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.68
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3