1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentane-1,4-dione

• ChemBase编号: 649419
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCC(=O)C
• Canonical SMILES: CC(=O)CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-12(25)5-6-17(26)24-11-15(14-3-2-4-16(21)18(14)22)20-19(24)13-7-9-23(20)10-8-13/h2-4,13,15,19-20H,5-11H2,1H3/t15-,19+,20+/m0/s1
• InChIKey: UKDLGGBWPLXHEZ-CWFSZBLJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.621288
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7957891
• LogD (pH = 7.4): 1.7474072
• Log P: 1.7939343
• 摩尔折射率: 94.1848 cm^3
• 极化性: 36.1087 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4