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

• ChemBase编号: 343368
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)c2c(=O)cc([nH]c2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C23H27N3O3/c1-14-11-20(27)18(12-24-14)23(28)26-13-19(15-3-5-17(29-2)6-4-15)22-21(26)16-7-9-25(22)10-8-16/h3-6,11-12,16,19,21-22H,7-10,13H2,1-2H3,(H,24,27)/t19-,21+,22+/m0/s1
• InChIKey: YDHWODQFRAIXPI-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)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: 12.122306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60070354
• LogD (pH = 7.4): 1.0725051
• Log P: 1.4827842
• 摩尔折射率: 112.6369 cm^3
• 极化性: 42.856174 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.04
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3