5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 392213
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H22FN3O2/c22-16-4-1-13(2-5-16)17-12-25(21(27)15-3-6-18(26)23-11-15)19-14-7-9-24(10-8-14)20(17)19/h1-6,11,14,17,19-20H,7-10,12H2,(H,23,26)/t17-,19+,20+/m0/s1
• InChIKey: KDGVLQAYHIVUDC-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)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: 10.5887375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.442682
• LogD (pH = 7.4): 0.33102787
• Log P: 1.1720057
• 摩尔折射率: 100.9248 cm^3
• 极化性: 38.16838 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: 1.09
• LOG S: -2.81
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2