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

• ChemBase编号: 363585
• 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)Cc1ncccc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C22H23F2N3O/c23-16-9-15(10-17(24)11-16)19-13-27(20(28)12-18-3-1-2-6-25-18)21-14-4-7-26(8-5-14)22(19)21/h1-3,6,9-11,14,19,21-22H,4-5,7-8,12-13H2/t19-,21+,22+/m0/s1
• InChIKey: NLSHWTHTEUPOHU-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-2-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-2-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(pyridin-2-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): 0.96877515
• LogD (pH = 7.4): 2.44833
• Log P: 2.6419637
• 摩尔折射率: 101.9334 cm^3
• 极化性: 39.164738 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