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

• ChemBase编号: 655212
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H22F2N2O2/c1-2-15(24)19(25)23-10-13(12-4-3-5-14(20)16(12)21)18-17(23)11-6-8-22(18)9-7-11/h3-5,11,13,17-18H,2,6-10H2,1H3/t13-,17+,18+/m0/s1
• InChIKey: HTMGEZYDUCYEJB-MORSLUCNSA-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]butane-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]butane-1,2-dione
• 别名: 1-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1-oxobutan-2-one

理论计算性质

JChem

• Acid pKa: 19.297106
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7396295
• LogD (pH = 7.4): 2.593685
• Log P: 2.6292017
• 摩尔折射率: 89.7133 cm^3
• 极化性: 34.27997 Å^3
• 极化表面积: 40.62 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: 1.68
• LOG S: -3.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3