2-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 536404
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1c(c(=O)c(c[nH]1)C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C23H28FN3O/c1-14-11-25-20(15(2)23(14)28)13-27-12-19(16-3-5-18(24)6-4-16)22-21(27)17-7-9-26(22)10-8-17/h3-6,11,17,19,21-22H,7-10,12-13H2,1-2H3,(H,25,28)/t19-,21+,22+/m0/s1
• InChIKey: DKHKGCYJWJZJQS-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3160779
• LogD (pH = 7.4): 1.277773
• Log P: 3.0084422
• 摩尔折射率: 110.6849 cm^3
• 极化性: 42.06827 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.38
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3