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

• ChemBase编号: 474213
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(C(=O)c2c(=O)[nH]c(cc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H24FN3O2/c1-13-2-7-17(21(27)24-13)22(28)26-12-18(14-3-5-16(23)6-4-14)20-19(26)15-8-10-25(20)11-9-15/h2-7,15,18-20H,8-12H2,1H3,(H,24,27)/t18-,19+,20+/m0/s1
• InChIKey: KRXPQZDXKRWJGZ-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.752474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0884386
• LogD (pH = 7.4): 0.6853453
• Log P: 1.5262675
• 摩尔折射率: 106.819 cm^3
• 极化性: 40.00494 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: 1.68
• LOG S: -3.42
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2