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

• ChemBase编号: 658100
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C(OC)(C)C
• Canonical SMILES: COC(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F)(C)C
• InChI: InChI=1S/C20H26F2N2O2/c1-20(2,26-3)19(25)24-11-16(13-8-14(21)10-15(22)9-13)18-17(24)12-4-6-23(18)7-5-12/h8-10,12,16-18H,4-7,11H2,1-3H3/t16-,17+,18+/m0/s1
• InChIKey: PMLNDEWBOYIIEL-RCCFBDPRSA-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-methoxy-2-methylpropan-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-methoxy-2-methylpropan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(2-methoxy-2-methylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93129975
• LogD (pH = 7.4): 2.3133817
• Log P: 2.4668546
• 摩尔折射率: 95.401 cm^3
• 极化性: 36.72043 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.93
• LOG S: -4.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3