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

• ChemBase编号: 440216
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: N1(C(=O)c2c(=O)cc([nH]c2)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O2/c1-12-9-18(28)15(10-25-12)22(29)27-11-16(14-3-2-4-17(23)19(14)24)21-20(27)13-5-7-26(21)8-6-13/h2-4,9-10,13,16,20-21H,5-8,11H2,1H3,(H,25,28)/t16-,20-,21-/m1/s1
• InChIKey: QQRRNJHFWKOKKS-MAODMQOUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.122293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8948536
• LogD (pH = 7.4): 1.8754746
• Log P: 1.9258592
• 摩尔折射率: 106.6065 cm^3
• 极化性: 39.71451 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: 1.23
• LOG S: -3.16
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2