1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 462598
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)Cc1nonc1C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)Cc1nonc1C
• InChI: InChI=1S/C20H22F2N4O2/c1-11-16(24-28-23-11)9-17(27)26-10-14(13-3-2-4-15(21)18(13)22)20-19(26)12-5-7-25(20)8-6-12/h2-4,12,14,19-20H,5-10H2,1H3/t14-,19+,20+/m0/s1
• InChIKey: MSMYBBWQHCXQSC-VHKYSDTDSA-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]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05266665
• LogD (pH = 7.4): 1.4289542
• Log P: 1.5798516
• 摩尔折射率: 99.0524 cm^3
• 极化性: 37.059475 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.71
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3