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

• ChemBase编号: 428006
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H26F2N2O3/c1-26-6-7-27-12-18(25)24-11-17(14-8-15(21)10-16(22)9-14)20-19(24)13-2-4-23(20)5-3-13/h8-10,13,17,19-20H,2-7,11-12H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: HVQXOYUZGNCEQM-DFQSSKMNSA-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]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(2-methoxyethoxy)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(2-methoxyethoxy)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 19.764765
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1753097
• LogD (pH = 7.4): 1.2459996
• Log P: 1.418349
• 摩尔折射率: 97.2373 cm^3
• 极化性: 37.455128 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6