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

• ChemBase编号: 520299
• 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)cc([nH]c2)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)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C22H24FN3O2/c1-13-10-19(27)17(11-24-13)22(28)26-12-18(14-2-4-16(23)5-3-14)21-20(26)15-6-8-25(21)9-7-15/h2-5,10-11,15,18,20-21H,6-9,12H2,1H3,(H,24,27)/t18-,20+,21+/m0/s1
• InChIKey: UBSGVOANXWUIGW-CEWLAPEOSA-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]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)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: 12.122303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18280587
• LogD (pH = 7.4): 1.4436612
• Log P: 1.7831573
• 摩尔折射率: 106.3901 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: 1.27
• LOG S: -3.07
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2