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

• ChemBase编号: 551030
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)Cc1cccnc1
• InChI: InChI=1S/C22H23F2N3O/c23-18-5-1-4-16(20(18)24)17-13-27(19(28)11-14-3-2-8-25-12-14)21-15-6-9-26(10-7-15)22(17)21/h1-5,8,12,15,17,21-22H,6-7,9-11,13H2/t17-,21+,22+/m0/s1
• InChIKey: UKNMDYXHEUNHTC-MTNREXPMSA-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-(pyridin-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-(pyridin-3-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(pyridin-3-ylacetyl)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): 0.5381412
• LogD (pH = 7.4): 2.064578
• Log P: 2.2561135
• 摩尔折射率: 102.3054 cm^3
• 极化性: 39.16184 Å^3
• 极化表面积: 36.44 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: 2.48
• LOG S: -2.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3