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

• ChemBase编号: 599009
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2c(=O)cc([nH]c2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C22H25N3O3/c1-13-9-19(27)17(11-23-13)22(28)25-12-18(15-3-2-4-16(26)10-15)21-20(25)14-5-7-24(21)8-6-14/h2-4,9-11,14,18,20-21,26H,5-8,12H2,1H3,(H,23,27)/t18-,20+,21+/m0/s1
• InChIKey: UZAFYGCUMKXATG-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)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: 9.449386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55368626
• LogD (pH = 7.4): 1.0342857
• Log P: 1.3368901
• 摩尔折射率: 108.1546 cm^3
• 极化性: 40.944836 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.8
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2