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

• ChemBase编号: 448027
• 分子式: C21H20F2N2O3
• 平均质量: 386.3919064
• 单一同位素质量: 386.14419895
• SMILES: N1(C(=O)C(=O)c2occc2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H20F2N2O3/c22-15-4-1-3-13(17(15)23)14-11-25(21(27)20(26)16-5-2-10-28-16)18-12-6-8-24(9-7-12)19(14)18/h1-5,10,12,14,18-19H,6-9,11H2/t14-,18+,19+/m0/s1
• InChIKey: DEFCYXWGCTVLEP-GDIGMMSISA-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-(furan-2-yl)ethane-1,2-dione
• 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-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6045365
• LogD (pH = 7.4): 2.3847022
• Log P: 2.4135258
• 摩尔折射率: 97.7433 cm^3
• 极化性: 37.079865 Å^3
• 极化表面积: 53.76 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.46
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3