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

• ChemBase编号: 493997
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CC(=O)N)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: NC(=O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C17H21F2N3O/c18-13-3-1-2-11(15(13)19)12-8-22(9-14(20)23)16-10-4-6-21(7-5-10)17(12)16/h1-3,10,12,16-17H,4-9H2,(H2,20,23)/t12-,16+,17+/m0/s1
• InChIKey: HZWYQPMGFXDYEF-JCURWCKSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetamide
• IUPAC传统名: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetamide
• 别名: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.764354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0829883
• LogD (pH = 7.4): 0.62110496
• Log P: 1.0835924
• 摩尔折射率: 83.376 cm^3
• 极化性: 31.953367 Å^3
• 极化表面积: 49.57 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: 1
• Log P: 1.1
• LOG S: -2.48
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3