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

• ChemBase编号: 853147
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H25F2N3O2/c21-14-8-13(9-15(22)10-14)16-11-25(18(27)3-1-2-17(23)26)19-12-4-6-24(7-5-12)20(16)19/h8-10,12,16,19-20H,1-7,11H2,(H2,23,26)/t16-,19+,20+/m0/s1
• InChIKey: PMDADJUDFAKJOK-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.957763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5824453
• LogD (pH = 7.4): 0.8964607
• Log P: 1.1019349
• 摩尔折射率: 97.0569 cm^3
• 极化性: 37.268135 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.2
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5