5-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 793781
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H21F2N3O2/c22-16-3-1-2-14(18(16)23)15-11-26(21(28)13-4-5-17(27)24-10-13)19-12-6-8-25(9-7-12)20(15)19/h1-5,10,12,15,19-20H,6-9,11H2,(H,24,27)/t15-,19+,20+/m0/s1
• InChIKey: HVOZBLWFRSRIDH-CWFSZBLJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3774454
• LogD (pH = 7.4): 1.1059358
• Log P: 1.3147075
• 摩尔折射率: 101.1412 cm^3
• 极化性: 37.88478 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.92
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2