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

• ChemBase编号: 572030
• 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)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C(=O)CCC
• Canonical SMILES: CCCC(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N2O2/c1-2-3-17(25)20(26)24-11-16(13-8-14(21)10-15(22)9-13)19-18(24)12-4-6-23(19)7-5-12/h8-10,12,16,18-19H,2-7,11H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: AOTYQVCEMIGHHU-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.93693
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1599483
• LogD (pH = 7.4): 3.036006
• Log P: 3.0737703
• 摩尔折射率: 94.3143 cm^3
• 极化性: 36.110893 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: 2.34
• LOG S: -3.84
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4