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

• ChemBase编号: 651638
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C20H25F2N3O2/c1-11(2)23-19(26)20(27)25-10-14(13-4-3-5-15(21)16(13)22)18-17(25)12-6-8-24(18)9-7-12/h3-5,11-12,14,17-18H,6-10H2,1-2H3,(H,23,26)/t14-,17+,18+/m0/s1
• InChIKey: IGOXPDXJROHGJB-BMGDILEWSA-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]-2-oxo-N-(propan-2-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]-N-isopropyl-2-oxoacetamide
• 别名: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N-isopropyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.896932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5517749
• LogD (pH = 7.4): 1.7078264
• Log P: 1.7891567
• 摩尔折射率: 97.4216 cm^3
• 极化性: 37.26595 Å^3
• 极化表面积: 52.65 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: 1.85
• LOG S: -3.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3