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

• ChemBase编号: 528331
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)c2nn(c(=O)cc2)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)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C22H26N4O3/c1-24-19(27)8-7-18(23-24)22(28)26-13-17(14-3-5-16(29-2)6-4-14)21-20(26)15-9-11-25(21)12-10-15/h3-8,15,17,20-21H,9-13H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: DAJYDSCXOZNRCJ-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3322855
• LogD (pH = 7.4): 0.44184947
• Log P: 1.3060893
• 摩尔折射率: 110.2561 cm^3
• 极化性: 41.993206 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.58
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3