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

• ChemBase编号: 753217
• 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)n(ccc2)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)c1cccn(c1=O)C
• InChI: InChI=1S/C22H25N3O3/c1-23-9-3-6-17(21(23)27)22(28)25-13-18(15-4-2-5-16(26)12-15)20-19(25)14-7-10-24(20)11-8-14/h2-6,9,12,14,18-20,26H,7-8,10-11,13H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: FSSXOPIKNNRMCI-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4438356
• LogD (pH = 7.4): 0.3235095
• Log P: 0.91892326
• 摩尔折射率: 107.6611 cm^3
• 极化性: 40.944836 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 0.66
• LOG S: -1.95
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2