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

• ChemBase编号: 647815
• 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)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)Cc1cnccc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H23F2N3O/c23-17-9-16(10-18(24)11-17)19-13-27(20(28)8-14-2-1-5-25-12-14)21-15-3-6-26(7-4-15)22(19)21/h1-2,5,9-12,15,19,21-22H,3-4,6-8,13H2/t19-,21+,22+/m0/s1
• InChIKey: NEZXUCKTLOHOTD-KSEOMHKRSA-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-(pyridin-3-yl)ethan-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-(pyridin-3-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(3,5-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): 0.51077163
• LogD (pH = 7.4): 2.054284
• Log P: 2.2561135
• 摩尔折射率: 102.3054 cm^3
• 极化性: 39.164066 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: 2.61
• LOG S: -2.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3